compound_id string | smiles string | complex_file string | mol_weight float64 | clogp float64 | tpsa float64 | fsp3 float64 | h_bond_donors int64 | h_bond_acceptors int64 | rotatable_bonds int64 | ring_count int64 | num_heavy_atoms int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|
38_7SLZ_II260619155440510599598a | NC(=O)c1cc(Oc2csc(C(F)(F)F)c2Cl)cc(NC(=O)C2CC[NH+](C3CC3)CC2)n1 | 38_7SLZ_II260619155440510599598a_complex.pdb | 489.93 | 3.1 | 98.8 | 0.45 | 3 | 5 | 6 | 4 | 32 |
38_7SLZ_II260619155651081605222b | C[C@@H](c1cccc(C(=O)NNCc2cc3c(s2)CCCC3)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081605222b_complex.pdb | 396.58 | 2.8 | 45.6 | 0.522 | 3 | 3 | 6 | 5 | 28 |
38_7SLZ_II260619155651081607213a | C[C@@H](c1cccc(C(=O)NN2CCC2c2ccccc2)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081607213a_complex.pdb | 362.5 | 2.52 | 36.8 | 0.435 | 2 | 2 | 5 | 5 | 27 |
38_7SLZ_II260619155651081609834a | CN=c1sc(C)cn1NC(=O)c1cccc([C@H](C)[NH+]2CC3(CC3)C2)c1 | 38_7SLZ_II260619155651081609834a_complex.pdb | 357.5 | 1.51 | 50.8 | 0.474 | 2 | 4 | 4 | 4 | 25 |
38_7SLZ_II2606191556510816106058b | C[C@@H](c1cccc(C(=O)NCc2cccc3[nH]c(=O)oc23)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II2606191556510816106058b_complex.pdb | 378.45 | 1.79 | 79.5 | 0.364 | 3 | 3 | 5 | 5 | 28 |
38_7SLZ_II2606191556510816106190b | C[C@@H](c1cccc(C(=O)NCC(=O)NCCc2ccc[nH]2)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II2606191556510816106190b_complex.pdb | 381.5 | 0.84 | 78.4 | 0.455 | 4 | 2 | 8 | 4 | 28 |
38_7SLZ_II2606191556510816108201a | C[C@@H](c1cccc(C(=O)NCCCc2c[nH]c(N)n2)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II2606191556510816108201a_complex.pdb | 354.48 | 1.09 | 88.2 | 0.5 | 4 | 3 | 7 | 4 | 26 |
38_7SLZ_II260619155651081610981a | C[C@@H](c1cccc(C(=O)Nc2c[nH]c3ccc(F)c(Cl)c23)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081610981a_complex.pdb | 398.89 | 3.95 | 49.3 | 0.318 | 3 | 1 | 4 | 5 | 28 |
38_7SLZ_II2606191556510816111311b | C[C@@H](c1cccc(C(=O)Nc2cccc3[nH]c(=O)ccc23)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II2606191556510816111311b_complex.pdb | 374.46 | 2.52 | 66.4 | 0.304 | 3 | 2 | 4 | 5 | 28 |
38_7SLZ_II2606191556510816114132a | C[C@@H](c1cccc(C(=O)NOCc2nn(C)cc2Cl)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II2606191556510816114132a_complex.pdb | 375.88 | 1.67 | 60.6 | 0.474 | 2 | 4 | 6 | 4 | 26 |
38_7SLZ_II2606191556510816117760a | Cc1cccc(CC(O)CNC(=O)c2cccc([C@H](C)[NH+]3CC4(CC4)C3)c2)c1 | 38_7SLZ_II2606191556510816117760a_complex.pdb | 379.52 | 2.07 | 53.8 | 0.458 | 3 | 2 | 7 | 4 | 28 |
38_7SLZ_II260619155651081613283a | C[C@@H](c1cccc(C(=O)NN(CC2CC2)c2cccnc2)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081613283a_complex.pdb | 377.51 | 2.38 | 49.7 | 0.478 | 2 | 3 | 7 | 5 | 28 |
38_7SLZ_II260619155651081614306b | C[C@@H](c1cccc(C(=O)Nc2c[nH]c3cc(Br)cc([O-])c23)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081614306b_complex.pdb | 440.34 | 3 | 72.4 | 0.318 | 3 | 2 | 4 | 5 | 28 |
38_7SLZ_II260619155651081620744b | C[C@@H](c1cccc(C(=O)NNC2CC[NH2+]C(C)(C)C2)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081620744b_complex.pdb | 358.53 | 0.17 | 62.2 | 0.667 | 4 | 2 | 5 | 4 | 26 |
38_7SLZ_II260619155651081621068a | CCC[NH+](CCC)NC(=O)NC(=O)c1cccc([C@H](C)[NH+]2CC3(CC3)C2)c1 | 38_7SLZ_II260619155651081621068a_complex.pdb | 374.53 | 0.49 | 67.1 | 0.619 | 4 | 2 | 8 | 3 | 27 |
38_7SLZ_II260619155651081623220c | CC([NH3+])c1ccc(Br)cc1NC(=O)c1cccc([C@H](C)[NH+]2CC3(CC3)C2)c1 | 38_7SLZ_II260619155651081623220c_complex.pdb | 430.39 | 2.74 | 61.2 | 0.409 | 3 | 1 | 5 | 4 | 27 |
38_7SLZ_II260619155651081627109a | C[C@@H](c1cccc(C(=O)Nc2c(F)cc(Br)cc2Br)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081627109a_complex.pdb | 483.2 | 4.34 | 33.5 | 0.35 | 2 | 1 | 4 | 4 | 26 |
38_7SLZ_II260619155651081629697c | CC(C)CCN(CCC[NH3+])NC(=O)c1cccc([C@H](C)[NH+]2CC3(CC3)C2)c1 | 38_7SLZ_II260619155651081629697c_complex.pdb | 374.57 | 1.05 | 64.4 | 0.682 | 3 | 2 | 10 | 3 | 27 |
38_7SLZ_II260619155651081631950b | Cc1cc2c(NNC(=O)c3cccc([C@H](C)[NH+]4CC5(CC5)C4)c3)cccc2[nH]1 | 38_7SLZ_II260619155651081631950b_complex.pdb | 375.5 | 2.97 | 61.4 | 0.348 | 4 | 2 | 5 | 5 | 28 |
38_7SLZ_II260619155651081636336b | C[C@@H](c1cccc(C(=O)Nn2cc(C3CC3)ncc2=O)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081636336b_complex.pdb | 365.46 | 1.24 | 68.4 | 0.476 | 2 | 4 | 5 | 5 | 27 |
38_7SLZ_II260619155651081639343c | Cc1cc2c(CNC(=O)c3cccc([C@H](C)[NH+]4CC5(CC5)C4)c3)cccc2[nH]1 | 38_7SLZ_II260619155651081639343c_complex.pdb | 374.51 | 3.15 | 49.3 | 0.375 | 3 | 1 | 5 | 5 | 28 |
38_7SLZ_II260619155651081639558a | C[C@@H](c1cccc(C(=O)NC(=O)NC2(C[NH3+])CCCCC2)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081639558a_complex.pdb | 386.54 | 0.81 | 90.3 | 0.636 | 4 | 2 | 5 | 4 | 28 |
38_7SLZ_II260619155651081639983a | C[C@@H](c1cccc(C(=O)NC(=O)c2c[nH]c(N)n2)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081639983a_complex.pdb | 340.41 | 0.3 | 105.3 | 0.389 | 4 | 4 | 4 | 4 | 25 |
38_7SLZ_II260619155651081646235a | Cc1ccc(C)c(NCCNC(=O)c2cccc([C@H](C)[NH+]3CC4(CC4)C3)c2)c1 | 38_7SLZ_II260619155651081646235a_complex.pdb | 378.54 | 2.89 | 45.6 | 0.458 | 3 | 2 | 7 | 4 | 28 |
38_7SLZ_II260619155651081650286c | C[C@@H](c1cccc(C(=O)NCc2ccc3[nH]c(=O)[nH]c3c2)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081650286c_complex.pdb | 377.47 | 1.53 | 82.2 | 0.364 | 4 | 2 | 5 | 5 | 28 |
38_7SLZ_II260619155651081652519a | C[C@@H](c1cccc(C(=O)NNCC(CO)Cc2ccsc2)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081652519a_complex.pdb | 400.57 | 1.57 | 65.8 | 0.5 | 4 | 4 | 9 | 4 | 28 |
38_7SLZ_II260619155651081653419b | C[C@@H](c1cccc(C(=O)Nn2c(=O)ccc3[nH]ccc32)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081653419b_complex.pdb | 363.44 | 1.45 | 71.3 | 0.333 | 3 | 3 | 4 | 5 | 27 |
38_7SLZ_II260619155651081656514a | CCS(=O)(=O)NC(C)CNC(=O)c1cccc([C@H](C)[NH+]2CC3(CC3)C2)c1 | 38_7SLZ_II260619155651081656514a_complex.pdb | 380.53 | 0.48 | 79.7 | 0.632 | 3 | 3 | 8 | 3 | 26 |
38_7SLZ_II260619155651081656952a | C[C@@H](c1cccc(C(=O)Nc2c(N)n[nH]c2NCCCO)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081656952a_complex.pdb | 385.49 | 0.78 | 120.5 | 0.5 | 6 | 5 | 8 | 4 | 28 |
38_7SLZ_II260619155651081657851a | C[C@@H](c1cccc(C(=O)NOCC(C)(C)C[NH2+]CC(F)F)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081657851a_complex.pdb | 397.51 | 0.94 | 59.4 | 0.667 | 3 | 2 | 10 | 3 | 28 |
38_7SLZ_II260619155651081670306b | C[C@@H](c1cccc(C(=O)NCC(O)Cn2cc[nH]c2=S)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081670306b_complex.pdb | 387.53 | 1.08 | 74.5 | 0.5 | 4 | 4 | 7 | 4 | 27 |
38_7SLZ_II260619155651081672415a | C[C@@H](c1cccc(C(=O)NN2CCC(C)(C)N(C)C2=O)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081672415a_complex.pdb | 371.51 | 1.61 | 57.1 | 0.619 | 2 | 2 | 4 | 4 | 27 |
38_7SLZ_II260619155651081673248b | C[C@@H](c1cccc(C(=O)NC(=O)C([NH3+])c2ccc(N)cc2)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081673248b_complex.pdb | 380.49 | 0.25 | 104.3 | 0.364 | 4 | 3 | 5 | 4 | 28 |
38_7SLZ_II260619155651081674940a | C[C@@H](c1cccc(C(=O)NC(CC[NH3+])C2CCCCC2)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081674940a_complex.pdb | 371.57 | 1.74 | 61.2 | 0.696 | 3 | 1 | 7 | 4 | 27 |
38_7SLZ_II260619155651081676094a | C[C@@H](c1cccc(C(=O)Nc2c(F)ccc(N)c2F)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081676094a_complex.pdb | 358.41 | 2.54 | 59.6 | 0.35 | 3 | 2 | 4 | 4 | 26 |
38_7SLZ_II260619155651081677380a | C[C@@H](c1cccc(C(=O)Nc2c(N)[nH]oc2=O)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081677380a_complex.pdb | 329.38 | 0.54 | 105.6 | 0.412 | 4 | 4 | 4 | 4 | 24 |
38_7SLZ_II260619155651081677380b | C[C@@H](c1cccc(C(=O)Nc2c(N)[nH]oc2=O)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081677380b_complex.pdb | 329.38 | 0.54 | 105.6 | 0.412 | 4 | 4 | 4 | 4 | 24 |
38_7SLZ_II260619155651081678914a | C[C@@H](c1cccc(C(=O)NOC2CC=CCC2)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081678914a_complex.pdb | 327.45 | 2.2 | 42.8 | 0.55 | 2 | 2 | 5 | 4 | 24 |
38_7SLZ_II260619155651081680950b | Cc1nc(C(C)(CO)NC(=O)c2cccc([C@H](C)[NH+]3CC4(CC4)C3)c2)no1 | 38_7SLZ_II260619155651081680950b_complex.pdb | 371.46 | 0.76 | 92.7 | 0.55 | 3 | 5 | 6 | 4 | 27 |
38_7SLZ_II260619155651081683033b | C[C@@H](c1cccc(C(=O)Nc2ccc(Br)c(N)c2)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081683033b_complex.pdb | 401.33 | 3.02 | 59.6 | 0.35 | 3 | 2 | 4 | 4 | 25 |
38_7SLZ_II260619155651081687206b | C[C@@H](c1cccc(C(=O)NC2CCCCC2C[NH3+])c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081687206b_complex.pdb | 343.52 | 0.96 | 61.2 | 0.667 | 3 | 1 | 5 | 4 | 25 |
38_7SLZ_II260619155651081690864a | C[C@@H](c1cccc(C(=O)NN2C(=O)CC2c2ccccc2)c1)[NH+]1CC2(CC2)C1 | 38_7SLZ_II260619155651081690864a_complex.pdb | 376.48 | 2.04 | 53.9 | 0.391 | 2 | 2 | 5 | 5 | 28 |
38_7SLZ_II260619155651081693968c | CCn1c(C)cc(CNC(=O)c2cccc([C@H](C)[NH+]3CC4(CC4)C3)c2)c1C | 38_7SLZ_II260619155651081693968c_complex.pdb | 366.53 | 2.79 | 38.5 | 0.522 | 2 | 2 | 6 | 4 | 27 |
38_7SLZ_II260619155651081696137a | CC[NH2+]CC=C(C)CCCNC(=O)c1cccc([C@H](C)[NH+]2CC3(CC3)C2)c1 | 38_7SLZ_II260619155651081696137a_complex.pdb | 371.57 | 1.47 | 50.1 | 0.609 | 3 | 1 | 10 | 3 | 27 |
38_7SLZ_II260619155858031802780a | Brc1cc(Br)cc(CCNc2cc(C3CC[NH+](CC4CC4)CC3)ncn2)c1 | 38_7SLZ_II260619155858031802780a_complex.pdb | 495.28 | 3.83 | 42.2 | 0.524 | 2 | 3 | 7 | 4 | 27 |
38_7SLZ_II260619155858031804796a | Cc1nnc(CNc2cc(C3CC[NH+](CC4CC4)CC3)ncn2)n1C1CC1 | 38_7SLZ_II260619155858031804796a_complex.pdb | 368.51 | 1.5 | 73 | 0.7 | 2 | 6 | 7 | 5 | 27 |
38_7SLZ_II260619155858031807084b | Nc1ccc(CNc2cc(C3CC[NH+](CC4CC4)CC3)ncn2)c([O-])c1 | 38_7SLZ_II260619155858031807084b_complex.pdb | 353.47 | 0.92 | 91.3 | 0.5 | 3 | 5 | 6 | 4 | 26 |
38_7SLZ_II260619155858031814800a | OCC(Cc1ccc(F)cc1)[NH2+]c1cc(C2CC[NH+](CC3CC3)CC2)ncn1 | 38_7SLZ_II260619155858031814800a_complex.pdb | 386.52 | 0.59 | 67.1 | 0.545 | 3 | 3 | 8 | 4 | 28 |
38_7SLZ_II260619155858031826214a | O=C(NCc1csc(=O)[nH]1)Nc1cc(C2CC[NH+](CC3CC3)CC2)ncn1 | 38_7SLZ_II260619155858031826214a_complex.pdb | 389.51 | 0.72 | 104.2 | 0.556 | 4 | 5 | 6 | 4 | 27 |
38_7SLZ_II260619155858031830578b | Fc1ccc(CSCCNc2cc(C3CC[NH+](CC4CC4)CC3)ncn2)cc1 | 38_7SLZ_II260619155858031830578b_complex.pdb | 401.58 | 3.13 | 42.2 | 0.545 | 2 | 4 | 9 | 4 | 28 |
38_7SLZ_II260619155858031840014b | Cn1cnc(CCNc2cc(C3CC[NH+](CC4CC4)CC3)ncn2)c1 | 38_7SLZ_II260619155858031840014b_complex.pdb | 341.48 | 1.04 | 60.1 | 0.632 | 2 | 5 | 7 | 4 | 25 |
38_7SLZ_II260619155858031850947a | CCC(C)CCNC(=O)N(C)Nc1cc(C2CC[NH+](CC3CC3)CC2)ncn1 | 38_7SLZ_II260619155858031850947a_complex.pdb | 389.57 | 2.05 | 74.6 | 0.762 | 3 | 4 | 9 | 3 | 28 |
38_7SLZ_II260619155858031859927a | CC(C)(C)CCCS(=O)(=O)Nc1cc(C2CC[NH+](CC3CC3)CC2)ncn1 | 38_7SLZ_II260619155858031859927a_complex.pdb | 395.59 | 2.22 | 76.4 | 0.8 | 2 | 4 | 8 | 3 | 27 |
38_7SLZ_II260619155858031861102c | CC(C)=CCNC(=O)NNc1cc(C2CC[NH+](CC3CC3)CC2)ncn1 | 38_7SLZ_II260619155858031861102c_complex.pdb | 359.5 | 1.24 | 83.4 | 0.632 | 4 | 4 | 7 | 3 | 26 |
38_7SLZ_II260619155858031862205a | CC(C)OC(=O)NCCCNc1cc(C2CC[NH+](CC3CC3)CC2)ncn1 | 38_7SLZ_II260619155858031862205a_complex.pdb | 376.53 | 1.59 | 80.6 | 0.75 | 3 | 5 | 9 | 3 | 27 |
38_7SLZ_II260619155858031864966c | Nc1cccc(CNc2cc(C3CC[NH+](CC4CC4)CC3)ncn2)c1[O-] | 38_7SLZ_II260619155858031864966c_complex.pdb | 353.47 | 0.92 | 91.3 | 0.5 | 3 | 5 | 6 | 4 | 26 |
38_7SLZ_II260619155858031873633a | CC1CCC[NH2+]C1CNc1cc(C2CC[NH+](CC3CC3)CC2)ncn1 | 38_7SLZ_II260619155858031873633a_complex.pdb | 345.54 | 0.42 | 58.9 | 0.8 | 3 | 3 | 6 | 4 | 25 |
38_7SLZ_II260619155858031875554a | Nc1onc(-c2ccoc2)c1Nc1cc(C2CC[NH+](CC3CC3)CC2)ncn1 | 38_7SLZ_II260619155858031875554a_complex.pdb | 381.46 | 2.22 | 107.4 | 0.45 | 3 | 7 | 6 | 5 | 28 |
38_7SLZ_II260619155858031875882c | Nc1cc(Cl)nc(CCNc2cc(C3CC[NH+](CC4CC4)CC3)ncn2)n1 | 38_7SLZ_II260619155858031875882c_complex.pdb | 388.93 | 1.33 | 94 | 0.579 | 3 | 6 | 7 | 4 | 27 |
38_7SLZ_II260619155858031883998a | Cn1cccc1C=CCNc1cc(C2CC[NH+](CC3CC3)CC2)ncn1 | 38_7SLZ_II260619155858031883998a_complex.pdb | 352.51 | 2.11 | 47.2 | 0.524 | 2 | 4 | 7 | 4 | 26 |
38_7SLZ_II260619160056454016292a | CC(C)CC(C)[NH+](C)CC(=O)Nc1cc([C@@H]2[C@@H]3C[NH+](CC4CC4)C[C@@H]32)ncn1 | 38_7SLZ_II260619160056454016292a_complex.pdb | 387.57 | 0 | 63.8 | 0.773 | 3 | 3 | 9 | 4 | 28 |
38_7SLZ_II260619160056454019069a | Nc1ccccc1CS(=O)(=O)Nc1cc([C@@H]2[C@@H]3C[NH+](CC4CC4)C[C@@H]32)ncn1 | 38_7SLZ_II260619160056454019069a_complex.pdb | 400.53 | 0.64 | 102.4 | 0.5 | 3 | 5 | 7 | 5 | 28 |
38_7SLZ_II260619160056454033480a | Cn1ncc2c(=O)oc(Nc3cc([C@@H]4[C@@H]5C[NH+](CC6CC6)C[C@@H]54)ncn3)nc21 | 38_7SLZ_II260619160056454033480a_complex.pdb | 380.43 | 0.09 | 103.2 | 0.526 | 2 | 8 | 5 | 6 | 28 |
38_7SLZ_II260619160056454049402a | NC(=O)Cc1ccc(CNc2cc([C@@H]3[C@@H]4C[NH+](CC5CC5)C[C@@H]43)ncn2)cc1 | 38_7SLZ_II260619160056454049402a_complex.pdb | 378.5 | 0.75 | 85.3 | 0.5 | 3 | 4 | 8 | 5 | 28 |
38_7SLZ_II260619160056454061796a | CCOCc1n[nH]c(Nc2cc([C@@H]3[C@@H]4C[NH+](CC5CC5)C[C@@H]43)ncn2)n1 | 38_7SLZ_II260619160056454061796a_complex.pdb | 356.45 | 0.51 | 93 | 0.667 | 3 | 6 | 8 | 5 | 26 |
38_7SLZ_II260619160056454083300a | CCC([NH2+]c1cc([C@@H]2[C@@H]3C[NH+](CC4CC4)C[C@@H]32)ncn1)c1noc(C)n1 | 38_7SLZ_II260619160056454083300a_complex.pdb | 356.47 | 0.15 | 85.8 | 0.684 | 2 | 5 | 7 | 5 | 26 |
38_7SLZ_II260619160056454084776b | c1cnc(CNc2cc([C@@H]3[C@@H]4C[NH+](CC5CC5)C[C@@H]43)ncn2)cn1 | 38_7SLZ_II260619160056454084776b_complex.pdb | 323.42 | 0.52 | 68 | 0.556 | 2 | 5 | 6 | 5 | 24 |
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