design_id string | vina_kcal_mol float64 | ligand_efficiency float64 | smiles string | mw float64 | clogp float64 | tpsa float64 | hbd int64 | hba int64 | rotatable_bonds int64 | heavy_atoms int64 | rings int64 | aromatic_rings int64 | fsp3 float64 | qed float64 | formal_charge int64 | lipinski_violations int64 | leu105_anchor_N_O_A float64 | vestibule_core_contacts_of_8 int64 | vestibule_core_contacts_9XQC_of_8 int64 | min_contact_in_9XQC_A float64 | murcko_scaffold string | contact_residues string | structure_file string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
65_G75I_II260828215214503378216b | -11.7 | 0.515 | Cc1cc2c(cc1-c1cc(C(F)(F)F)ncn1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 427.43 | 3.79 | 93.79 | 2 | 5 | 4 | 31 | 4 | 3 | 0.273 | 0.661 | 0 | 0 | 3.18 | 8 | 6 | 2.19 | O=C(Cc1cccnc1)NC1CCc2ccc(-c3ccncn3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; LEU188; CYS189; VAL344; SER348; GLY350; SER351; PHE352; LEU354; TYR355; LEU359 | structures/65_G75I_II260828215214503378216b_complex.pdb |
65_G75I_II260828215046089035562a | -11.6 | 0.528 | Nc1ccc(-c2nncn2-c2ccc3ncc(C4C[NH2+]CC(CO)C4)cc3c2)cn1 | 402.48 | 1.12 | 119.35 | 3 | 6 | 4 | 30 | 5 | 4 | 0.273 | 0.471 | 1 | 0 | 3.1 | 8 | 7 | 2.36 | c1cncc(-c2nncn2-c2ccc3ncc(C4CCC[NH2+]C4)cc3c2)c1 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; VAL344; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089035562a_complex.pdb |
65_G75I_II260828215214503313821a | -11.4 | 0.486 | Cc1cc2c(cc1Cc1noc3c1C[NH+](C)CC3)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 432.55 | 1.47 | 98.48 | 3 | 5 | 5 | 32 | 5 | 3 | 0.4 | 0.567 | 1 | 0 | 2.97 | 8 | 7 | 2.74 | O=C(Cc1cccnc1)NC1CCc2ccc(Cc3noc4c3C[NH2+]CC4)cc21 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II260828215214503313821a_complex.pdb |
65_G75I_II260828215214503356264a | -11.4 | 0.519 | Cc1cc2c(cc1-c1ccc3[nH]ncc3c1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 397.48 | 3.86 | 96.69 | 3 | 4 | 4 | 30 | 5 | 4 | 0.208 | 0.487 | 0 | 0 | 3.08 | 7 | 6 | 2.63 | O=C(Cc1cccnc1)NC1CCc2ccc(-c3ccc4[nH]ncc4c3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; LEU188; VAL344; SER348; GLY350; PHE352; LEU354; TYR355; LEU359 | structures/65_G75I_II260828215214503356264a_complex.pdb |
65_G75I_II260828215214503378450a | -11.4 | 0.502 | Cc1cc2c(cc1OCC1CC3CC1C1OC31)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 419.53 | 3.12 | 89.77 | 2 | 5 | 6 | 31 | 6 | 2 | 0.52 | 0.702 | 0 | 0 | 3.15 | 8 | 7 | 2.87 | O=C(Cc1cccnc1)NC1CCc2ccc(OCC3CC4CC3C3OC43)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503378450a_complex.pdb |
65_G75I_II260828215214503383887a | -11.4 | 0.486 | Cc1cc2c(cc1Oc1cccc3c1CNC3=O)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 428.49 | 3.35 | 106.34 | 3 | 5 | 5 | 32 | 5 | 3 | 0.24 | 0.578 | 0 | 0 | 3 | 8 | 7 | 2.79 | O=C(Cc1cccnc1)NC1CCc2ccc(Oc3cccc4c3CNC4=O)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503383887a_complex.pdb |
65_G75I_II260828215214503309225a | -11.3 | 0.498 | Cc1ccc([O-])c(C(C)c2cc3c(cc2C)CC[C@H]3NC(=O)Cc2ccc(N)nc2)c1 | 414.53 | 3.85 | 91.07 | 2 | 4 | 5 | 31 | 4 | 3 | 0.308 | 0.663 | -1 | 0 | 3.05 | 7 | 7 | 2.9 | O=C(Cc1cccnc1)NC1CCc2ccc(Cc3ccccc3)cc21 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; GLY350; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II260828215214503309225a_complex.pdb |
65_G75I_II260828215214503315454a | -11.3 | 0.482 | CNC(=O)C1CCC(C)(c2cc3c(cc2C)CC[C@H]3NC(=O)Cc2ccc(N)nc2)CC1 | 434.58 | 3.51 | 97.11 | 3 | 4 | 5 | 32 | 4 | 2 | 0.5 | 0.671 | 0 | 0 | 3.15 | 8 | 7 | 2.9 | O=C(Cc1cccnc1)NC1CCc2ccc(C3CCCCC3)cc21 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503315454a_complex.pdb |
65_G75I_II260828215214503327958a | -11.3 | 0.482 | Cc1cc2c(cc1[NH+]1CCC1Cc1ccccc1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 427.57 | 2.85 | 72.45 | 3 | 3 | 6 | 32 | 5 | 3 | 0.333 | 0.566 | 1 | 0 | 3.05 | 8 | 7 | 2.53 | O=C(Cc1cccnc1)NC1CCc2ccc([NH+]3CCC3Cc3ccccc3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II260828215214503327958a_complex.pdb |
65_G75I_II260828215046089008984a | -11.2 | 0.493 | Nc1ccc(-c2nncn2-c2ccc3ncc(C45CCC(C[NH3+])(CC4)O5)cc3c2)cn1 | 414.49 | 2.24 | 119.38 | 2 | 6 | 4 | 31 | 6 | 4 | 0.304 | 0.528 | 1 | 0 | 2.95 | 7 | 5 | 2.69 | c1cncc(-c2nncn2-c2ccc3ncc(C45CCC(CC4)O5)cc3c2)c1 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; ALA110; HIS187; LEU188; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089008984a_complex.pdb |
65_G75I_II2608282152145033113388a | -11.2 | 0.478 | Cc1cc2c(cc1OCc1cccc3c1OCO3)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 431.49 | 3.63 | 95.7 | 2 | 6 | 6 | 32 | 5 | 3 | 0.28 | 0.619 | 0 | 0 | 3.02 | 8 | 7 | 2.81 | O=C(Cc1cccnc1)NC1CCc2ccc(OCc3cccc4c3OCO4)cc21 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II2608282152145033113388a_complex.pdb |
65_G75I_II260828215214503315820a | -11.2 | 0.493 | C#Cc1ccc(COc2cc3c(cc2C)CC[C@H]3NC(=O)Cc2ccc(N)nc2)cc1 | 411.51 | 3.88 | 77.24 | 2 | 4 | 6 | 31 | 4 | 3 | 0.231 | 0.604 | 0 | 0 | 2.99 | 8 | 7 | 2.77 | O=C(Cc1cccnc1)NC1CCc2ccc(OCc3ccccc3)cc21 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503315820a_complex.pdb |
65_G75I_II2608282152145033118775a | -11.1 | 0.489 | Cc1cc2c(cc1Cc1ccnc3[nH]cnc13)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 412.5 | 3.18 | 109.58 | 3 | 5 | 5 | 31 | 5 | 4 | 0.25 | 0.466 | 0 | 0 | 2.95 | 8 | 6 | 2.72 | O=C(Cc1cccnc1)NC1CCc2ccc(Cc3ccnc4[nH]cnc34)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II2608282152145033118775a_complex.pdb |
65_G75I_II2608282152145033118988a | -11.1 | 0.522 | Cc1cc(C(C)c2cc3c(cc2C)CC[C@H]3NC(=O)Cc2ccc(N)nc2)[nH]n1 | 389.5 | 3.5 | 96.69 | 3 | 4 | 5 | 29 | 4 | 3 | 0.348 | 0.622 | 0 | 0 | 3.19 | 8 | 7 | 2.86 | O=C(Cc1cccnc1)NC1CCc2ccc(Cc3ccn[nH]3)cc21 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II2608282152145033118988a_complex.pdb |
65_G75I_II260828215214503344724a | -11.1 | 0.473 | Cc1cc2c(cc1Oc1ccc3[nH]c(=O)[nH]c3n1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 430.47 | 2.68 | 138.78 | 4 | 6 | 5 | 32 | 5 | 4 | 0.217 | 0.384 | 0 | 0 | 2.86 | 7 | 6 | 2.58 | O=C(Cc1cccnc1)NC1CCc2ccc(Oc3ccc4[nH]c(=O)[nH]c4n3)cc21 | HIS38; THR39; THR41; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; GLY350; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II260828215214503344724a_complex.pdb |
65_G75I_II260828215046089025633a | -11 | 0.455 | CC(C)c1onc(CO)c1Cc1cnc2ccc(-n3cnnc3-c3ccc(N)nc3)cc2c1 | 441.5 | 3.65 | 128.77 | 2 | 8 | 6 | 33 | 5 | 5 | 0.208 | 0.408 | 0 | 0 | 3.01 | 8 | 7 | 2.74 | c1cncc(-c2nncn2-c2ccc3ncc(Cc4cnoc4)cc3c2)c1 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089025633a_complex.pdb |
65_G75I_II260828215214503364266a | -11 | 0.484 | Cc1cc2c(cc1[NH+]1C=Cc3cccnc3C1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 412.52 | 2.41 | 85.34 | 3 | 4 | 4 | 31 | 5 | 3 | 0.24 | 0.614 | 1 | 0 | 2.96 | 8 | 7 | 2.73 | O=C(Cc1cccnc1)NC1CCc2ccc([NH+]3C=Cc4cccnc4C3)cc21 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503364266a_complex.pdb |
65_G75I_II260828215214503384604a | -11 | 0.518 | Cc1cc2c(cc1-c1cc(C3CC3)on1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 388.47 | 3.85 | 94.04 | 2 | 5 | 5 | 29 | 5 | 3 | 0.348 | 0.692 | 0 | 0 | 3.04 | 8 | 6 | 2.45 | O=C(Cc1cccnc1)NC1CCc2ccc(-c3cc(C4CC4)on3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; VAL344; SER348; GLY350; PHE352; LEU354; TYR355; LEU359 | structures/65_G75I_II260828215214503384604a_complex.pdb |
65_G75I_II260828215214503321911a | -10.9 | 0.496 | Cc1cc2c(cc1CCN=C1CCC(=O)C1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 404.51 | 3.05 | 97.44 | 2 | 5 | 6 | 30 | 4 | 2 | 0.417 | 0.773 | 0 | 0 | 3.1 | 8 | 7 | 2.52 | O=C1CCC(=NCCc2ccc3c(c2)C(NC(=O)Cc2cccnc2)CC3)C1 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503321911a_complex.pdb |
65_G75I_II260828215214503326971a | -10.9 | 0.48 | Cc1cc2c(cc1Cc1c(C)cc(Cl)[nH]c1=O)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 436.94 | 3.56 | 100.87 | 3 | 4 | 5 | 31 | 4 | 3 | 0.292 | 0.532 | 0 | 0 | 2.83 | 8 | 6 | 1.57 | O=C(Cc1cccnc1)NC1CCc2ccc(Cc3ccc[nH]c3=O)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; SER351; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II260828215214503326971a_complex.pdb |
65_G75I_II260828215214503387162b | -10.9 | 0.496 | Cc1cc2c(cc1CC([NH3+])C1CCCCC1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 407.58 | 3.05 | 95.65 | 3 | 3 | 6 | 30 | 4 | 2 | 0.52 | 0.687 | 1 | 0 | 2.91 | 8 | 7 | 2.7 | O=C(Cc1cccnc1)NC1CCc2ccc(CCC3CCCCC3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II260828215214503387162b_complex.pdb |
65_G75I_II260828215214503393458a | -10.9 | 0.496 | Cc1cc2c(cc1C1CCC[NH+](C(C)C)C1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 407.58 | 2.49 | 72.45 | 3 | 3 | 5 | 30 | 4 | 2 | 0.52 | 0.713 | 1 | 0 | 3.16 | 8 | 7 | 2.91 | O=C(Cc1cccnc1)NC1CCc2ccc(C3CCC[NH2+]C3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II260828215214503393458a_complex.pdb |
65_G75I_II260828215046089027436a | -10.8 | 0.447 | Nc1ccc(-c2nncn2-c2ccc3ncc(C(=O)NC(CO)C4CCCC4)cc3c2)cn1 | 443.51 | 2.74 | 131.84 | 3 | 7 | 6 | 33 | 5 | 4 | 0.292 | 0.417 | 0 | 0 | 3.03 | 8 | 7 | 2.75 | O=C(NCC1CCCC1)c1cnc2ccc(-n3cnnc3-c3cccnc3)cc2c1 | HIS38; VAL104; LEU105; PHE107; ALA110; ILE113; HIS187; LEU188; CYS189; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089027436a_complex.pdb |
65_G75I_II260828215214503311074a | -10.8 | 0.476 | CCNc1nccc(-c2cc3c(cc2C)CC[C@H]3NC(=O)Cc2ccc(N)nc2)c1F | 419.5 | 3.95 | 92.93 | 3 | 5 | 6 | 31 | 4 | 3 | 0.292 | 0.563 | 0 | 0 | 3.07 | 7 | 6 | 2.24 | O=C(Cc1cccnc1)NC1CCc2ccc(-c3ccncc3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; LEU188; VAL344; GLY350; PHE352; LEU354; TYR355; LEU359 | structures/65_G75I_II260828215214503311074a_complex.pdb |
65_G75I_II2608282152145033115632a | -10.8 | 0.476 | Cc1cc2c(cc1CCc1nnc3n1CCC3)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 416.53 | 2.64 | 98.72 | 2 | 5 | 6 | 31 | 5 | 3 | 0.417 | 0.644 | 0 | 0 | 3.1 | 8 | 7 | 2.66 | O=C(Cc1cccnc1)NC1CCc2ccc(CCc3nnc4n3CCC4)cc21 | HIS38; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II2608282152145033115632a_complex.pdb |
65_G75I_II2608282152145033117057a | -10.8 | 0.491 | Cc1cc2c(cc1C1CC[NH+](C(C)(C)C)C1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 407.58 | 2.49 | 72.45 | 3 | 3 | 4 | 30 | 4 | 2 | 0.52 | 0.729 | 1 | 0 | 3.09 | 8 | 7 | 2.67 | O=C(Cc1cccnc1)NC1CCc2ccc(C3CC[NH2+]C3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II2608282152145033117057a_complex.pdb |
65_G75I_II260828215214503314784a | -10.8 | 0.491 | Cc1cc2c(cc1OCC1(C)C=CCC1=O)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 405.5 | 3.23 | 94.31 | 2 | 5 | 6 | 30 | 4 | 2 | 0.375 | 0.72 | 0 | 0 | 3.11 | 8 | 7 | 2.87 | O=C(Cc1cccnc1)NC1CCc2ccc(OCC3C=CCC3=O)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503314784a_complex.pdb |
65_G75I_II260828215214503347514a | -10.8 | 0.491 | CC[NH+]1CCCC(Cc2cc3c(cc2C)CC[C@H]3NC(=O)Cc2ccc(N)nc2)C1 | 407.58 | 2.18 | 72.45 | 3 | 3 | 6 | 30 | 4 | 2 | 0.52 | 0.687 | 1 | 0 | 3.07 | 8 | 7 | 2.71 | O=C(Cc1cccnc1)NC1CCc2ccc(CC3CCC[NH2+]C3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II260828215214503347514a_complex.pdb |
65_G75I_II260828215214503389333a | -10.8 | 0.491 | C=Cc1ccc(-c2cc3c(cc2C)CC[C@H]3NC(=O)Cc2ccc(N)nc2)c([O-])c1 | 398.49 | 3.7 | 91.07 | 2 | 4 | 5 | 30 | 4 | 3 | 0.2 | 0.686 | -1 | 0 | 2.96 | 7 | 6 | 2.64 | O=C(Cc1cccnc1)NC1CCc2ccc(-c3ccccc3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; LEU188; VAL344; SER348; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503389333a_complex.pdb |
65_G75I_II260828215046089000065a | -10.7 | 0.504 | Nc1ccc(-c2nncn2-c2ccc3ncc(C4CCC(CO)[NH2+]4)cc3c2)cn1 | 388.46 | 1.22 | 119.35 | 3 | 6 | 4 | 29 | 5 | 4 | 0.238 | 0.484 | 1 | 0 | 4.27 | 7 | 6 | 2.79 | c1cncc(-c2nncn2-c2ccc3ncc(C4CCC[NH2+]4)cc3c2)c1 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089000065a_complex.pdb |
65_G75I_II260828215046089013825a | -10.7 | 0.443 | Nc1ccc(-c2nncn2-c2ccc3ncc(CC4(c5cnccn5)CCC4)cc3c2)cn1 | 434.51 | 3.91 | 108.29 | 1 | 7 | 5 | 33 | 6 | 5 | 0.2 | 0.447 | 0 | 0 | 2.8 | 8 | 7 | 2.58 | c1cncc(-c2nncn2-c2ccc3ncc(CC4(c5cnccn5)CCC4)cc3c2)c1 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089013825a_complex.pdb |
65_G75I_II260828215214503324053a | -10.7 | 0.456 | Cc1cc2c(cc1Cc1c(C)c(=O)[nH]c(=O)n1C)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 433.51 | 1.6 | 122.87 | 3 | 5 | 5 | 32 | 4 | 3 | 0.333 | 0.564 | 0 | 0 | 3.13 | 8 | 7 | 2.86 | O=C(Cc1cccnc1)NC1CCc2ccc(Cc3cc(=O)[nH]c(=O)[nH]3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; SER351; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II260828215214503324053a_complex.pdb |
65_G75I_II260828215214503324073a | -10.7 | 0.456 | CCc1cc(C)[nH]c(=O)c1Cc1cc2c(cc1C)CC[C@H]2NC(=O)Cc1ccc(N)nc1 | 430.55 | 3.47 | 100.87 | 3 | 4 | 6 | 32 | 4 | 3 | 0.346 | 0.557 | 0 | 0 | 2.87 | 8 | 7 | 2.71 | O=C(Cc1cccnc1)NC1CCc2ccc(Cc3ccc[nH]c3=O)cc21 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503324073a_complex.pdb |
65_G75I_II260828215214503345152a | -10.7 | 0.487 | Cc1cc2c(cc1CCc1cc(=O)[nH]cn1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 403.49 | 2.19 | 113.76 | 3 | 5 | 6 | 30 | 4 | 3 | 0.304 | 0.584 | 0 | 0 | 3.06 | 8 | 7 | 2.78 | O=C(Cc1cccnc1)NC1CCc2ccc(CCc3cc(=O)[nH]cn3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503345152a_complex.pdb |
65_G75I_II260828215214503359895a | -10.7 | 0.456 | COC1CC2CCC(C1)[NH+]2Cc1cc2c(cc1C)CC[C@H]2NC(=O)Cc1ccc(N)nc1 | 435.59 | 2.04 | 81.68 | 3 | 4 | 6 | 32 | 5 | 2 | 0.538 | 0.649 | 1 | 0 | 3.14 | 8 | 7 | 2.9 | O=C(Cc1cccnc1)NC1CCc2ccc(C[NH+]3C4CCCC3CC4)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503359895a_complex.pdb |
65_G75I_II260828215214503366192a | -10.7 | 0.487 | Cc1cc2c(cc1CCn1ncccc1=O)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 403.49 | 2.12 | 102.9 | 2 | 5 | 6 | 30 | 4 | 3 | 0.304 | 0.656 | 0 | 0 | 3.17 | 8 | 7 | 2.93 | O=C(Cc1cccnc1)NC1CCc2ccc(CCn3ncccc3=O)cc21 | HIS38; THR39; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503366192a_complex.pdb |
65_G75I_II260828215214503382052a | -10.7 | 0.471 | CCc1ccc(Oc2cc3c(cc2C)CC[C@H]3NC(=O)Cc2ccc(N)nc2)c([O-])c1 | 416.5 | 3.75 | 100.3 | 2 | 5 | 6 | 31 | 4 | 3 | 0.28 | 0.637 | -1 | 0 | 3.17 | 8 | 7 | 2.52 | O=C(Cc1cccnc1)NC1CCc2ccc(Oc3ccccc3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; SER351; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503382052a_complex.pdb |
65_G75I_II260828215214503382064a | -10.7 | 0.456 | CC(=O)c1c(C)cn(Cc2cc3c(cc2C)CC[C@H]3NC(=O)Cc2ccc(N)nc2)c1C | 430.55 | 3.99 | 90.01 | 2 | 4 | 6 | 32 | 4 | 3 | 0.346 | 0.579 | 0 | 0 | 3.03 | 8 | 6 | 2.2 | O=C(Cc1cccnc1)NC1CCc2ccc(Cn3cccc3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; SER351; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II260828215214503382064a_complex.pdb |
65_G75I_II260828215214503389462a | -10.7 | 0.487 | Cc1cc2c(cc1-n1nc(C(=O)[O-])nc1C)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 405.44 | 0.57 | 138.85 | 2 | 7 | 5 | 30 | 4 | 3 | 0.286 | 0.633 | -1 | 0 | 2.9 | 7 | 6 | 2.63 | O=C(Cc1cccnc1)NC1CCc2ccc(-n3cncn3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; LEU188; VAL344; SER348; GLY350; SER351; PHE352; LEU354; TYR355; LEU359 | structures/65_G75I_II260828215214503389462a_complex.pdb |
65_G75I_II260828215046089014552a | -10.6 | 0.438 | Nc1ccc(-c2nncn2-c2ccc3ncc(C4[NH2+]CCC5(O)CCCCC45)cc3c2)cn1 | 442.55 | 2.39 | 119.35 | 3 | 6 | 3 | 33 | 6 | 4 | 0.36 | 0.448 | 1 | 0 | 3.13 | 8 | 7 | 2.79 | c1cncc(-c2nncn2-c2ccc3ncc(C4[NH2+]CCC5CCCCC54)cc3c2)c1 | HIS38; VAL104; LEU105; PHE107; ALA110; ILE113; HIS187; LEU188; CYS189; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089014552a_complex.pdb |
65_G75I_II260828215046089016188a | -10.6 | 0.467 | Nc1ccc(-c2nncn2-c2ccc3ncc(CC(=O)NC4CC([NH3+])C4)cc3c2)cn1 | 415.48 | 0.89 | 139.25 | 3 | 6 | 5 | 31 | 5 | 4 | 0.227 | 0.442 | 1 | 0 | 3.15 | 8 | 7 | 2.73 | O=C(Cc1cnc2ccc(-n3cnnc3-c3cccnc3)cc2c1)NC1CCC1 | ILE37; HIS38; THR39; VAL104; LEU105; PHE107; ALA110; ILE113; HIS187; LEU188; CYS189; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089016188a_complex.pdb |
65_G75I_II260828215214503305422a | -10.6 | 0.499 | Cc1cc2c(cc1-c1ccc([O-])c(F)c1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 390.44 | 3.2 | 91.07 | 2 | 4 | 4 | 29 | 4 | 3 | 0.217 | 0.716 | -1 | 0 | 2.9 | 8 | 6 | 2.37 | O=C(Cc1cccnc1)NC1CCc2ccc(-c3ccccc3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; VAL344; SER348; GLY350; SER351; PHE352; LEU354; TYR355; LEU359 | structures/65_G75I_II260828215214503305422a_complex.pdb |
65_G75I_II260828215214503312481a | -10.6 | 0.467 | Cc1cc2c(cc1NCc1c([O-])cccc1[O-])[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 416.48 | 2.08 | 126.16 | 3 | 6 | 6 | 31 | 4 | 3 | 0.25 | 0.565 | -2 | 0 | 3.17 | 8 | 6 | 2.9 | O=C(Cc1cccnc1)NC1CCc2ccc(NCc3ccccc3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503312481a_complex.pdb |
65_G75I_II260828215214503337294a | -10.6 | 0.452 | Cc1cc2c(cc1Oc1ccc3c(c1)CC[NH2+]C3)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 429.54 | 2.73 | 93.85 | 3 | 4 | 5 | 32 | 5 | 3 | 0.308 | 0.581 | 1 | 0 | 2.99 | 8 | 7 | 2.43 | O=C(Cc1cccnc1)NC1CCc2ccc(Oc3ccc4c(c3)CC[NH2+]C4)cc21 | HIS38; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; SER351; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503337294a_complex.pdb |
65_G75I_II260828215214503348223a | -10.6 | 0.452 | Cc1cc2c(cc1-c1ccc(=O)[nH]c1C(F)(F)F)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 442.44 | 3.69 | 100.87 | 3 | 4 | 4 | 32 | 4 | 3 | 0.261 | 0.574 | 0 | 0 | 2.95 | 7 | 6 | 2.68 | O=C(Cc1cccnc1)NC1CCc2ccc(-c3ccc(=O)[nH]c3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; LEU188; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503348223a_complex.pdb |
65_G75I_II260828215214503351099a | -10.6 | 0.452 | Cc1cc2c(cc1CC(=O)N1CC(=O)NC(=O)C1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 435.48 | 0.35 | 134.49 | 3 | 6 | 5 | 32 | 4 | 2 | 0.348 | 0.58 | 0 | 0 | 3.01 | 8 | 7 | 2.8 | O=C1CN(C(=O)Cc2ccc3c(c2)C(NC(=O)Cc2cccnc2)CC3)CC(=O)N1 | HIS38; THR39; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II260828215214503351099a_complex.pdb |
65_G75I_II260828215214503356502a | -10.6 | 0.482 | Cc1cc2c(cc1C1(c3ccncc3)CC1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 398.51 | 3.79 | 80.9 | 2 | 4 | 5 | 30 | 5 | 3 | 0.32 | 0.685 | 0 | 0 | 2.92 | 8 | 7 | 2.78 | O=C(Cc1cccnc1)NC1CCc2ccc(C3(c4ccncc4)CC3)cc21 | HIS38; THR39; LEU42; VAL104; LEU105; PHE106; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503356502a_complex.pdb |
65_G75I_II260828215214503387399a | -10.6 | 0.467 | CC1=CCC[NH+](CC(O)c2cc3c(cc2C)CC[C@H]3NC(=O)Cc2ccc(N)nc2)C1 | 421.57 | 1.59 | 92.68 | 4 | 4 | 6 | 31 | 4 | 2 | 0.44 | 0.533 | 1 | 0 | 3.08 | 8 | 7 | 2.67 | O=C(Cc1cccnc1)NC1CCc2ccc(CC[NH+]3CC=CCC3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503387399a_complex.pdb |
65_G75I_II260828215046089008332a | -10.5 | 0.448 | CCn1c(C)nnc1C(C)c1cnc2ccc(-n3cnnc3-c3ccc(N)nc3)cc2c1 | 425.5 | 3.53 | 113.22 | 1 | 7 | 5 | 32 | 5 | 5 | 0.217 | 0.458 | 0 | 0 | 3.06 | 8 | 7 | 2.74 | c1cncc(-c2nncn2-c2ccc3ncc(Cc4nnc[nH]4)cc3c2)c1 | HIS38; VAL104; LEU105; PHE107; ALA110; ILE113; HIS187; LEU188; CYS189; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089008332a_complex.pdb |
65_G75I_II260828215046089029855a | -10.5 | 0.434 | Nc1ccc(-c2nncn2-c2ccc3ncc(Cn4ncc5c4CC(O)CC5)cc3c2)cn1 | 438.5 | 2.55 | 120.56 | 2 | 7 | 4 | 33 | 6 | 5 | 0.208 | 0.442 | 0 | 0 | 3.08 | 8 | 7 | 2.77 | c1cncc(-c2nncn2-c2ccc3ncc(Cn4ncc5c4CCCC5)cc3c2)c1 | HIS38; VAL104; LEU105; PHE107; ALA110; ILE113; HIS187; LEU188; CYS189; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089029855a_complex.pdb |
65_G75I_II260828215046089039645a | -10.5 | 0.434 | Nc1ccc(-c2nncn2-c2ccc3ncc(C4CCCCC4[NH+]4CCCC4)cc3c2)cn1 | 440.58 | 3.16 | 86.95 | 2 | 5 | 4 | 33 | 6 | 4 | 0.385 | 0.509 | 1 | 0 | 3.05 | 8 | 7 | 2.73 | c1cncc(-c2nncn2-c2ccc3ncc(C4CCCCC4[NH+]4CCCC4)cc3c2)c1 | HIS38; VAL104; LEU105; PHE107; ALA110; HIS187; LEU188; CYS189; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089039645a_complex.pdb |
65_G75I_II260828215046089044450a | -10.5 | 0.478 | COC(C(C)=O)C(C)c1cnc2ccc(-n3cnnc3-c3ccc(N)nc3)cc2c1 | 402.46 | 3.17 | 108.81 | 1 | 7 | 6 | 30 | 4 | 4 | 0.227 | 0.527 | 0 | 0 | 3.13 | 8 | 7 | 2.82 | c1cncc(-c2nncn2-c2ccc3ncccc3c2)c1 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; LEU354; TYR355; LEU359 | structures/65_G75I_II260828215046089044450a_complex.pdb |
65_G75I_II2608282152145033108737a | -10.5 | 0.448 | CCC1CC2CCC(C1c1cc3c(cc1C)CC[C@H]3NC(=O)Cc1ccc(N)nc1)[NH+]2C | 433.62 | 2.88 | 72.45 | 3 | 3 | 5 | 32 | 5 | 2 | 0.556 | 0.679 | 1 | 0 | 2.59 | 7 | 7 | 2.47 | O=C(Cc1cccnc1)NC1CCc2ccc(C3CCC4CCC3[NH2+]4)cc21 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; GLY350; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II2608282152145033108737a_complex.pdb |
65_G75I_II2608282152145033109402a | -10.5 | 0.512 | Cc1cc2c(cc1C1C=CCC[NH+]1C)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 377.51 | 1.83 | 72.45 | 3 | 3 | 4 | 28 | 4 | 2 | 0.391 | 0.712 | 1 | 0 | 3.07 | 8 | 7 | 2.82 | O=C(Cc1cccnc1)NC1CCc2ccc(C3C=CCC[NH2+]3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II2608282152145033109402a_complex.pdb |
65_G75I_II260828215214503330557a | -10.5 | 0.448 | Cc1cc2c(cc1C1C(=O)Nc3cc(F)ccc31)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 430.48 | 3.54 | 97.11 | 3 | 4 | 4 | 32 | 5 | 3 | 0.24 | 0.59 | 0 | 0 | 2.95 | 8 | 7 | 2.11 | O=C(Cc1cccnc1)NC1CCc2ccc(C3C(=O)Nc4ccccc43)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; SER351; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II260828215214503330557a_complex.pdb |
65_G75I_II260828215214503374216a | -10.5 | 0.462 | Cc1cc2c(cc1-c1ccc(C(=O)[O-])cc1F)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 418.45 | 2.49 | 108.14 | 2 | 5 | 5 | 31 | 4 | 3 | 0.208 | 0.662 | -1 | 0 | 2.9 | 8 | 6 | 2.45 | O=C(Cc1cccnc1)NC1CCc2ccc(-c3ccccc3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; VAL344; SER348; GLY350; LEU354; TYR355; LEU359 | structures/65_G75I_II260828215214503374216a_complex.pdb |
65_G75I_II260828215214503385628a | -10.5 | 0.448 | Cc1cc2c(cc1Cc1c[nH]c3cccc([O-])c13)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 425.51 | 3.46 | 106.86 | 3 | 4 | 5 | 32 | 5 | 4 | 0.231 | 0.455 | -1 | 0 | 3.09 | 8 | 7 | 2.75 | O=C(Cc1cccnc1)NC1CCc2ccc(Cc3c[nH]c4ccccc34)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503385628a_complex.pdb |
65_G75I_II260828215214503399938a | -10.5 | 0.448 | Cc1cc2c(cc1C1C[NH+](CC3CCC3)CCO1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 435.59 | 2.07 | 81.68 | 3 | 4 | 6 | 32 | 5 | 2 | 0.538 | 0.649 | 1 | 0 | 3.11 | 8 | 7 | 2.87 | O=C(Cc1cccnc1)NC1CCc2ccc(C3C[NH+](CC4CCC4)CCO3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II260828215214503399938a_complex.pdb |
65_G75I_II260828215046089006969a | -10.4 | 0.43 | CCCN1C(=O)C2CC2(c2cnc3ccc(-n4cnnc4-c4ccc(N)nc4)cc3c2)C1=O | 439.48 | 2.5 | 119.89 | 1 | 7 | 5 | 33 | 6 | 4 | 0.25 | 0.474 | 0 | 0 | 2.89 | 8 | 7 | 2.64 | O=C1NC(=O)C2(c3cnc4ccc(-n5cnnc5-c5cccnc5)cc4c3)CC12 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089006969a_complex.pdb |
65_G75I_II260828215046089010671a | -10.4 | 0.43 | Cc1ccc(C2CCC[NH+]2c2cnc3ccc(-n4cnnc4-c4ccc(N)nc4)cc3c2)o1 | 438.52 | 3.41 | 100.09 | 2 | 6 | 4 | 33 | 6 | 5 | 0.2 | 0.446 | 1 | 0 | 3.08 | 8 | 7 | 2.78 | c1cncc(-c2nncn2-c2ccc3ncc([NH+]4CCCC4c4ccco4)cc3c2)c1 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089010671a_complex.pdb |
65_G75I_II260828215046089011299a | -10.4 | 0.458 | CC(C)(C)S(=O)(=O)CCc1cnc2ccc(-n3cnnc3-c3ccc(N)nc3)cc2c1 | 436.54 | 3.22 | 116.65 | 1 | 7 | 5 | 31 | 4 | 4 | 0.273 | 0.51 | 0 | 0 | 3.13 | 8 | 7 | 0.53 | c1cncc(-c2nncn2-c2ccc3ncccc3c2)c1 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; VAL344; SER348; ASN349; GLY350; SER351; PHE352; LEU354; TYR355; LEU359 | structures/65_G75I_II260828215046089011299a_complex.pdb |
65_G75I_II260828215046089018874a | -10.4 | 0.473 | C=C(C(C)CO)C(C)c1cnc2ccc(-n3cnnc3-c3ccc(N)nc3)cc2c1 | 400.49 | 3.75 | 102.74 | 2 | 6 | 6 | 30 | 4 | 4 | 0.217 | 0.478 | 0 | 0 | 8.18 | 6 | 6 | 2.28 | c1cncc(-c2nncn2-c2ccc3ncccc3c2)c1 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; GLY350; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II260828215046089018874a_complex.pdb |
65_G75I_II260828215046089021722a | -10.4 | 0.444 | CCC(C)[NH+]1CCCCC1c1cnc2ccc(-n3cnnc3-c3ccc(N)nc3)cc2c1 | 428.56 | 3.37 | 86.95 | 2 | 5 | 5 | 32 | 5 | 4 | 0.36 | 0.509 | 1 | 0 | 3.02 | 8 | 7 | 2.72 | c1cncc(-c2nncn2-c2ccc3ncc(C4CCCC[NH2+]4)cc3c2)c1 | HIS38; VAL104; LEU105; PHE107; ALA110; HIS187; LEU188; CYS189; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089021722a_complex.pdb |
65_G75I_II260828215046089022785a | -10.4 | 0.473 | Nc1ccc(-c2nncn2-c2ccc3ncc(C4CC(O)C(C[NH3+])C4)cc3c2)cn1 | 402.48 | 1.56 | 130.38 | 3 | 6 | 4 | 30 | 5 | 4 | 0.273 | 0.475 | 1 | 0 | 2.96 | 8 | 7 | 2.16 | c1cncc(-c2nncn2-c2ccc3ncc(C4CCCC4)cc3c2)c1 | HIS38; THR39; LEU42; PHE101; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089022785a_complex.pdb |
65_G75I_II260828215046089024664a | -10.4 | 0.43 | Cc1nc(Cc2cnc3ccc(-n4cnnc4-c4ccc(N)nc4)cc3c2)c(C(C)O)n1C | 440.51 | 3.15 | 120.56 | 2 | 7 | 5 | 33 | 5 | 5 | 0.208 | 0.431 | 0 | 0 | 3.11 | 8 | 7 | 2.19 | c1cncc(-c2nncn2-c2ccc3ncc(Cc4c[nH]cn4)cc3c2)c1 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; VAL344; GLY350; PHE352; LEU354; TYR355; LEU359 | structures/65_G75I_II260828215046089024664a_complex.pdb |
65_G75I_II260828215046089030119a | -10.4 | 0.43 | Nc1ccc(-c2nncn2-c2ccc3ncc([NH+](C4CC4)C4CCCC([NH3+])C4)cc3c2)cn1 | 442.57 | 1.69 | 114.59 | 3 | 5 | 5 | 33 | 6 | 4 | 0.36 | 0.435 | 2 | 0 | 3.08 | 8 | 7 | 2.77 | c1cncc(-c2nncn2-c2ccc3ncc([NH+](C4CCCCC4)C4CC4)cc3c2)c1 | HIS38; VAL104; LEU105; PHE107; ALA110; ILE113; HIS187; LEU188; CYS189; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089030119a_complex.pdb |
65_G75I_II260828215046089039598a | -10.4 | 0.444 | COC1CN(C(=O)CCc2cnc3ccc(-n4cnnc4-c4ccc(N)nc4)cc3c2)C1 | 429.48 | 2.25 | 112.05 | 1 | 7 | 6 | 32 | 5 | 4 | 0.261 | 0.5 | 0 | 0 | 3.18 | 8 | 7 | 2.22 | O=C(CCc1cnc2ccc(-n3cnnc3-c3cccnc3)cc2c1)N1CCC1 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089039598a_complex.pdb |
65_G75I_II260828215046089039684a | -10.4 | 0.444 | CCNC(=O)C1(c2cnc3ccc(-n4cnnc4-c4ccc(N)nc4)cc3c2)CC1C[NH3+] | 429.51 | 1.1 | 139.25 | 3 | 6 | 6 | 32 | 5 | 4 | 0.261 | 0.419 | 1 | 0 | 2.89 | 8 | 6 | 2.69 | c1cncc(-c2nncn2-c2ccc3ncc(C4CC4)cc3c2)c1 | HIS38; PHE101; VAL104; LEU105; PHE107; SER109; ALA110; LEU188; CYS189; LEU190; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089039684a_complex.pdb |
65_G75I_II2608282152145033103809a | -10.4 | 0.473 | CCn1nc(C)cc1Cc1cc2c(cc1C)CC[C@H]2NC(=O)Cc1ccc(N)nc1 | 403.53 | 3.43 | 85.83 | 2 | 4 | 6 | 30 | 4 | 3 | 0.375 | 0.66 | 0 | 0 | 3.11 | 8 | 7 | 2.27 | O=C(Cc1cccnc1)NC1CCc2ccc(Cc3ccn[nH]3)cc21 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II2608282152145033103809a_complex.pdb |
65_G75I_II2608282152145033111870a | -10.4 | 0.458 | Cc1cc2c(cc1Oc1ccnc(C3CC3)n1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 415.5 | 3.78 | 103.02 | 2 | 6 | 6 | 31 | 5 | 3 | 0.333 | 0.635 | 0 | 0 | 3.18 | 8 | 6 | 2.91 | O=C(Cc1cccnc1)NC1CCc2ccc(Oc3ccnc(C4CC4)n3)cc21 | HIS38; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II2608282152145033111870a_complex.pdb |
65_G75I_II2608282152145033118112a | -10.4 | 0.458 | Cc1cc2c(cc1-c1nc3nnnn3cc1C)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 414.47 | 2.13 | 123.98 | 2 | 7 | 4 | 31 | 5 | 4 | 0.273 | 0.524 | 0 | 0 | 3.03 | 8 | 6 | 2.74 | O=C(Cc1cccnc1)NC1CCc2ccc(-c3ccn4nnnc4n3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; VAL344; GLY350; PHE352; LEU354; TYR355; LEU359 | structures/65_G75I_II2608282152145033118112a_complex.pdb |
65_G75I_II260828215214503316124a | -10.4 | 0.444 | Cc1cc2c(cc1CC1COC3(CCCCC3)O1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 435.57 | 3.94 | 86.47 | 2 | 5 | 5 | 32 | 5 | 2 | 0.538 | 0.743 | 0 | 0 | 3.04 | 8 | 6 | 2.33 | O=C(Cc1cccnc1)NC1CCc2ccc(CC3COC4(CCCCC4)O3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; SER351; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503316124a_complex.pdb |
65_G75I_II260828215214503324633a | -10.4 | 0.49 | Cc1cnc(C(C)c2cc3c(cc2C)CC[C@H]3NC(=O)Cc2ccc(N)nc2)o1 | 390.49 | 3.77 | 94.04 | 2 | 5 | 5 | 29 | 4 | 3 | 0.348 | 0.692 | 0 | 0 | 2.99 | 8 | 7 | 2.82 | O=C(Cc1cccnc1)NC1CCc2ccc(Cc3ncco3)cc21 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; SER351; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II260828215214503324633a_complex.pdb |
65_G75I_II260828215214503332909a | -10.4 | 0.444 | CCn1c(C)cc(Oc2cc3c(cc2C)CC[C@H]3NC(=O)Cc2ccc(N)nc2)nc1=O | 433.51 | 3 | 112.13 | 2 | 6 | 6 | 32 | 4 | 3 | 0.333 | 0.618 | 0 | 0 | 3.08 | 8 | 7 | 2.82 | O=C(Cc1cccnc1)NC1CCc2ccc(Oc3cc[nH]c(=O)n3)cc21 | HIS38; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; SER351; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503332909a_complex.pdb |
65_G75I_II260828215214503366777a | -10.4 | 0.444 | Cc1cc2c(cc1NCC13CCCOC1COC3)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 436.56 | 2.93 | 98.5 | 3 | 6 | 6 | 32 | 5 | 2 | 0.52 | 0.644 | 0 | 0 | 3.08 | 8 | 7 | 2.82 | O=C(Cc1cccnc1)NC1CCc2ccc(NCC34CCCOC3COC4)cc21 | HIS38; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; SER351; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503366777a_complex.pdb |
65_G75I_II260828215214503369187a | -10.4 | 0.49 | C[NH2+]C1(Cc2cc3c(cc2C)CC[C@H]3NC(=O)Cc2ccc(N)nc2)CCOC1 | 395.53 | 1.21 | 93.85 | 3 | 4 | 6 | 29 | 4 | 2 | 0.478 | 0.685 | 1 | 0 | 3.1 | 8 | 6 | 2.16 | O=C(Cc1cccnc1)NC1CCc2ccc(CC3CCOC3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; SER351; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503369187a_complex.pdb |
65_G75I_II260828215214503388547a | -10.4 | 0.444 | Cc1cc2c(cc1C1CC[NH+](Cc3c[nH]cn3)C1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 431.56 | 1.61 | 101.13 | 4 | 4 | 6 | 32 | 5 | 3 | 0.4 | 0.476 | 1 | 0 | 3.18 | 8 | 7 | 1.92 | O=C(Cc1cccnc1)NC1CCc2ccc(C3CC[NH+](Cc4c[nH]cn4)C3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; SER351; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503388547a_complex.pdb |
65_G75I_II260828215046089002273a | -10.3 | 0.469 | Nc1ccc(-c2nncn2-c2ccc3ncc(N4CC(O)C(CO)C4)cc3c2)cn1 | 403.45 | 1.25 | 126.21 | 3 | 8 | 4 | 30 | 5 | 4 | 0.238 | 0.465 | 0 | 0 | 5.69 | 7 | 6 | 2.55 | c1cncc(-c2nncn2-c2ccc3ncc(N4CCCC4)cc3c2)c1 | HIS38; THR39; LEU42; PHE101; VAL104; LEU105; PHE107; SER109; ALA110; LEU188; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089002273a_complex.pdb |
65_G75I_II260828215046089014730a | -10.3 | 0.426 | CNC(=O)CC1CCCN(c2cnc3ccc(-n4cnnc4-c4ccc(N)nc4)cc3c2)C1 | 442.53 | 2.81 | 114.85 | 2 | 7 | 5 | 33 | 5 | 4 | 0.292 | 0.488 | 0 | 0 | 3.02 | 8 | 7 | 2.56 | c1cncc(-c2nncn2-c2ccc3ncc(N4CCCCC4)cc3c2)c1 | HIS38; THR39; THR41; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089014730a_complex.pdb |
65_G75I_II260828215046089015513a | -10.3 | 0.439 | Nc1ccc(-c2nncn2-c2ccc3ncc(C45CC4C(C[NH3+])C(O)C5O)cc3c2)cn1 | 430.49 | 0.31 | 150.61 | 4 | 7 | 4 | 32 | 6 | 4 | 0.304 | 0.364 | 1 | 0 | 2.96 | 6 | 6 | 1.78 | c1cncc(-c2nncn2-c2ccc3ncc(C45CCCC4C5)cc3c2)c1 | HIS38; THR39; LEU42; VAL104; LEU105; PHE106; PHE107; SER109; ALA110; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089015513a_complex.pdb |
65_G75I_II260828215046089018087a | -10.3 | 0.439 | Nc1ccc(-c2nncn2-c2ccc3ncc(N4C(=O)OCC4CCCO)cc3c2)cn1 | 431.46 | 2.56 | 132.28 | 2 | 8 | 6 | 32 | 5 | 4 | 0.227 | 0.476 | 0 | 0 | 5.91 | 8 | 6 | 2.3 | O=C1OCCN1c1cnc2ccc(-n3cnnc3-c3cccnc3)cc2c1 | HIS38; THR39; THR41; LEU42; PHE101; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; LEU190; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089018087a_complex.pdb |
65_G75I_II260828215046089044914a | -10.3 | 0.439 | C[NH+]1CCCC(C(N)=O)(c2cnc3ccc(-n4cnnc4-c4ccc(N)nc4)cc3c2)C1 | 429.51 | 0.49 | 130.04 | 3 | 6 | 4 | 32 | 5 | 4 | 0.261 | 0.433 | 1 | 0 | 3.15 | 8 | 7 | 2.88 | c1cncc(-c2nncn2-c2ccc3ncc(C4CCC[NH2+]C4)cc3c2)c1 | HIS38; VAL104; LEU105; PHE107; ALA110; ILE113; HIS187; LEU188; CYS189; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089044914a_complex.pdb |
65_G75I_II2608282152145033110165a | -10.3 | 0.454 | Cc1cc2c(cc1CN1C(=O)CC(C)(C)C1=O)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 420.51 | 2.6 | 105.39 | 2 | 5 | 5 | 31 | 4 | 2 | 0.417 | 0.724 | 0 | 0 | 3.11 | 8 | 7 | 2.68 | O=C(Cc1cccnc1)NC1CCc2ccc(CN3C(=O)CCC3=O)cc21 | HIS38; THR39; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; SER351; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II2608282152145033110165a_complex.pdb |
65_G75I_II2608282152145033113935a | -10.3 | 0.485 | Cc1cc2c(cc1-c1cc(N)nc(F)c1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 391.45 | 3.1 | 106.92 | 3 | 5 | 4 | 29 | 4 | 3 | 0.227 | 0.593 | 0 | 0 | 2.95 | 7 | 6 | 2.47 | O=C(Cc1cccnc1)NC1CCc2ccc(-c3ccncc3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; LEU188; VAL344; GLY350; PHE352; LEU354; TYR355; LEU359 | structures/65_G75I_II2608282152145033113935a_complex.pdb |
65_G75I_II260828215214503344155b | -10.3 | 0.454 | COc1cccnc1C(C)c1cc2c(cc1C)CC[C@H]2NC(=O)Cc1ccc(N)nc1 | 416.53 | 3.87 | 90.13 | 2 | 5 | 6 | 31 | 4 | 3 | 0.32 | 0.637 | 0 | 0 | 3.18 | 8 | 7 | 2.88 | O=C(Cc1cccnc1)NC1CCc2ccc(Cc3ccccn3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503344155b_complex.pdb |
65_G75I_II260828215214503366570a | -10.3 | 0.469 | Cc1cc2c(cc1C(C)[NH2+]C1CCSCC1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 425.62 | 2.84 | 84.62 | 3 | 4 | 6 | 30 | 4 | 2 | 0.5 | 0.664 | 1 | 0 | 2.92 | 8 | 7 | 2.77 | O=C(Cc1cccnc1)NC1CCc2ccc(C[NH2+]C3CCSCC3)cc21 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503366570a_complex.pdb |
65_G75I_II260828215214503371352b | -10.3 | 0.469 | Cc1cc2c(cc1Cc1cc(N)ccc1[O-])[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 401.49 | 2.57 | 117.09 | 3 | 5 | 5 | 30 | 4 | 3 | 0.25 | 0.568 | -1 | 0 | 3.06 | 8 | 6 | 2.76 | O=C(Cc1cccnc1)NC1CCc2ccc(Cc3ccccc3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II260828215214503371352b_complex.pdb |
65_G75I_II260828215214503399832a | -10.3 | 0.469 | Cc1cc2c(cc1Cc1cn(C(C)C)nn1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 404.52 | 3.08 | 98.72 | 2 | 5 | 6 | 30 | 4 | 3 | 0.391 | 0.658 | 0 | 0 | 2.94 | 8 | 7 | 2.74 | O=C(Cc1cccnc1)NC1CCc2ccc(Cc3c[nH]nn3)cc21 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503399832a_complex.pdb |
65_G75I_II260828215046089004401a | -10.2 | 0.449 | Nc1ccc(-c2nncn2-c2ccc3ncc(C4CCCC4CC(=O)[O-])cc3c2)cn1 | 413.46 | 2.48 | 122.64 | 1 | 7 | 5 | 31 | 5 | 4 | 0.261 | 0.533 | -1 | 0 | 3.2 | 8 | 7 | 2.72 | c1cncc(-c2nncn2-c2ccc3ncc(C4CCCC4)cc3c2)c1 | HIS38; VAL104; LEU105; PHE107; ALA110; ILE113; HIS187; LEU188; CYS189; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089004401a_complex.pdb |
65_G75I_II260828215046089030119b | -10.2 | 0.422 | Nc1ccc(-c2nncn2-c2ccc3ncc([NH+](C4CC4)C4CCCC([NH3+])C4)cc3c2)cn1 | 442.57 | 1.69 | 114.59 | 3 | 5 | 5 | 33 | 6 | 4 | 0.36 | 0.435 | 2 | 0 | 3.11 | 8 | 7 | 2.8 | c1cncc(-c2nncn2-c2ccc3ncc([NH+](C4CCCCC4)C4CC4)cc3c2)c1 | HIS38; VAL104; LEU105; PHE107; ALA110; ILE113; HIS187; LEU188; CYS189; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089030119b_complex.pdb |
65_G75I_II260828215046089046629a | -10.2 | 0.449 | CC(=O)C(C)C(O)C(C)c1cnc2ccc(-n3cnnc3-c3ccc(N)nc3)cc2c1 | 416.49 | 3.15 | 119.81 | 2 | 7 | 6 | 31 | 4 | 4 | 0.261 | 0.495 | 0 | 0 | 2.9 | 8 | 7 | 2.61 | c1cncc(-c2nncn2-c2ccc3ncccc3c2)c1 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215046089046629a_complex.pdb |
65_G75I_II260828215214503304336a | -10.2 | 0.449 | CCS(=O)(=O)[NH+]1CCC(c2cc3c(cc2C)CC[C@H]3NC(=O)Cc2ccc(N)nc2)C1 | 443.59 | 1.04 | 106.59 | 3 | 5 | 6 | 31 | 4 | 2 | 0.478 | 0.619 | 1 | 0 | 3.14 | 8 | 7 | 2.81 | O=C(Cc1cccnc1)NC1CCc2ccc(C3CC[NH2+]C3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; SER351; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503304336a_complex.pdb |
65_G75I_II2608282152145033104439a | -10.2 | 0.464 | Cc1cc2c(cc1C(O)c1c(C)noc1C)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 406.49 | 3 | 114.27 | 3 | 6 | 5 | 30 | 4 | 3 | 0.348 | 0.6 | 0 | 0 | 3.04 | 8 | 7 | 2.83 | O=C(Cc1cccnc1)NC1CCc2ccc(Cc3cnoc3)cc21 | HIS38; THR39; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; GLN356; LEU359 | structures/65_G75I_II2608282152145033104439a_complex.pdb |
65_G75I_II2608282152145033106779a | -10.2 | 0.435 | Cc1cc2c(cc1[NH+](C)C(C)c1ccccc1[O-])[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 430.55 | 2.3 | 95.51 | 3 | 4 | 6 | 32 | 4 | 3 | 0.308 | 0.559 | 0 | 0 | 2.72 | 8 | 7 | 2.55 | O=C(Cc1cccnc1)NC1CCc2ccc([NH2+]Cc3ccccc3)cc21 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II2608282152145033106779a_complex.pdb |
65_G75I_II2608282152145033119255a | -10.2 | 0.449 | Cc1cc2c(cc1[NH+](C(C)C)C1CCCCC1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 421.61 | 3.58 | 72.45 | 3 | 3 | 6 | 31 | 4 | 2 | 0.538 | 0.668 | 1 | 0 | 2.81 | 8 | 6 | 2.56 | O=C(Cc1cccnc1)NC1CCc2ccc([NH2+]C3CCCCC3)cc21 | HIS38; LEU42; VAL104; LEU105; PHE106; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; SER351; PHE352; TYR355; LEU359 | structures/65_G75I_II2608282152145033119255a_complex.pdb |
65_G75I_II260828215214503316160a | -10.2 | 0.449 | Cc1cc2c(cc1C(=O)Nc1cccnc1C)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 415.5 | 3.27 | 110 | 3 | 5 | 5 | 31 | 4 | 3 | 0.25 | 0.592 | 0 | 0 | 3.08 | 8 | 6 | 2.48 | O=C(Cc1cccnc1)NC1CCc2ccc(C(=O)Nc3cccnc3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; VAL344; SER348; GLY350; PHE352; LEU354; TYR355; LEU359 | structures/65_G75I_II260828215214503316160a_complex.pdb |
65_G75I_II260828215214503318764a | -10.2 | 0.449 | Cc1cc2c(cc1Cc1cnc3[nH]nnc3c1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 413.49 | 2.58 | 122.47 | 3 | 6 | 5 | 31 | 5 | 4 | 0.261 | 0.462 | 0 | 0 | 3.03 | 7 | 6 | 2.68 | O=C(Cc1cccnc1)NC1CCc2ccc(Cc3cnc4[nH]nnc4c3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503318764a_complex.pdb |
65_G75I_II260828215214503345653a | -10.2 | 0.449 | COC1CC[NH+](C(C)c2cc3c(cc2C)CC[C@H]3NC(=O)Cc2ccc(N)nc2)CC1 | 423.58 | 2.07 | 81.68 | 3 | 4 | 6 | 31 | 4 | 2 | 0.52 | 0.664 | 1 | 0 | 2.9 | 8 | 7 | 2.09 | O=C(Cc1cccnc1)NC1CCc2ccc(C[NH+]3CCCCC3)cc21 | HIS38; THR39; LEU42; VAL104; LEU105; PHE107; SER109; ALA110; ILE113; HIS187; LEU188; CYS189; GLY350; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503345653a_complex.pdb |
65_G75I_II260828215214503387937a | -10.2 | 0.48 | CCc1n[nH]c(-c2cc3c(cc2C)CC[C@H]3NC(=O)Cc2ccc(N)nc2)c1C | 389.5 | 3.58 | 96.69 | 3 | 4 | 5 | 29 | 4 | 3 | 0.348 | 0.621 | 0 | 0 | 2.89 | 7 | 6 | 2.62 | O=C(Cc1cccnc1)NC1CCc2ccc(-c3ccn[nH]3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; LEU188; VAL344; SER348; GLY350; PHE352; LEU354; TYR355; LEU359 | structures/65_G75I_II260828215214503387937a_complex.pdb |
65_G75I_II260828215214503398496a | -10.2 | 0.435 | Cc1cc2c(cc1C1CC[NH+](C3CCCCC3)C1)[C@H](NC(=O)Cc1ccc(N)nc1)CC2 | 433.62 | 3.02 | 72.45 | 3 | 3 | 5 | 32 | 5 | 2 | 0.556 | 0.679 | 1 | 0 | 3 | 8 | 5 | 2.74 | O=C(Cc1cccnc1)NC1CCc2ccc(C3CC[NH+](C4CCCCC4)C3)cc21 | HIS38; VAL104; LEU105; PHE107; SER109; ALA110; HIS187; LEU188; CYS189; GLY350; SER351; PHE352; TYR355; LEU359 | structures/65_G75I_II260828215214503398496a_complex.pdb |
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