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_II2606171645085318135463a | O=C(CN1CCCNC1=O)c1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12 | 38_7SLZ_II2606171645085318135463a_complex.pdb | 404.47 | 2.5 | 86.9 | 0.348 | 2 | 5 | 4 | 5 | 30 |
38_7SLZ_II2606171645085318135498b | O=C(NCCCc1nc[nH]n1)c1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12 | 38_7SLZ_II2606171645085318135498b_complex.pdb | 416.49 | 2.39 | 108.2 | 0.304 | 3 | 6 | 6 | 5 | 31 |
38_7SLZ_II2606171645085318135512a | CCn1ccc(NC(=O)Cc2cnn3ccc([C@]4(O)CCCc5ccccc54)cc23)n1 | 38_7SLZ_II2606171645085318135512a_complex.pdb | 415.5 | 3.3 | 84.5 | 0.292 | 2 | 6 | 5 | 5 | 31 |
38_7SLZ_II2606171645085318135528b | CC[NH2+]C1CC2CCC(C1)[NH+]2c1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12 | 38_7SLZ_II2606171645085318135528b_complex.pdb | 418.59 | 1.7 | 58.6 | 0.5 | 3 | 3 | 4 | 6 | 31 |
38_7SLZ_II2606171645085318135538a | [NH3+]C1CCCCC1C(=O)c1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12 | 38_7SLZ_II2606171645085318135538a_complex.pdb | 390.51 | 2.89 | 82.2 | 0.417 | 2 | 4 | 3 | 5 | 29 |
38_7SLZ_II2606171645085318135578b | CC1(NC(=O)c2cnn3ccc([C@]4(O)CCCc5ccccc54)cc23)CCOCC1 | 38_7SLZ_II2606171645085318135578b_complex.pdb | 405.5 | 3.21 | 75.9 | 0.417 | 2 | 5 | 3 | 5 | 30 |
38_7SLZ_II2606171645085318135652b | O=C(CC1(C(=O)[O-])CC1)c1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12 | 38_7SLZ_II2606171645085318135652b_complex.pdb | 389.43 | 2.01 | 94.7 | 0.348 | 1 | 6 | 5 | 5 | 29 |
38_7SLZ_II2606171645085318135668a | COC(=O)C(O)C(C)(O)Cc1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12 | 38_7SLZ_II2606171645085318135668a_complex.pdb | 410.47 | 1.73 | 104.3 | 0.391 | 3 | 7 | 5 | 4 | 30 |
38_7SLZ_II2606171645085318135722b | Cc1cccc(C(=O)NCc2cnn3ccc([C@]4(O)CCCc5ccccc54)cc23)n1 | 38_7SLZ_II2606171645085318135722b_complex.pdb | 412.49 | 3.54 | 79.5 | 0.24 | 2 | 5 | 4 | 5 | 31 |
38_7SLZ_II2606171645085318135741a | CC(C)OCCS(=O)(=O)Nc1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12 | 38_7SLZ_II2606171645085318135741a_complex.pdb | 429.54 | 3.07 | 92.9 | 0.409 | 2 | 6 | 7 | 4 | 30 |
38_7SLZ_II2606171645085318135898b | OC(C[NH2+]Cc1csnn1)Cc1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12 | 38_7SLZ_II2606171645085318135898b_complex.pdb | 436.56 | 1.43 | 100.2 | 0.348 | 3 | 7 | 7 | 5 | 31 |
38_7SLZ_II2606171645085318138065a | CCC(c1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12)[NH+]1CCC(F)C1 | 38_7SLZ_II2606171645085318138065a_complex.pdb | 394.51 | 2.98 | 42 | 0.458 | 2 | 3 | 4 | 5 | 29 |
38_7SLZ_II2606171645085318138096a | C[NH+](C)C(C)(C)CNC(=O)Cc1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12 | 38_7SLZ_II2606171645085318138096a_complex.pdb | 421.57 | 1.49 | 71.1 | 0.44 | 3 | 4 | 6 | 4 | 31 |
38_7SLZ_II2606171645085318138098a | Cn1cnnc1CCc1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12 | 38_7SLZ_II2606171645085318138098a_complex.pdb | 373.46 | 2.82 | 68.2 | 0.318 | 1 | 6 | 4 | 5 | 28 |
38_7SLZ_II2606171645085318138193a | CC([NH2+]Cc1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12)C1CC1 | 38_7SLZ_II2606171645085318138193a_complex.pdb | 362.5 | 2.77 | 54.1 | 0.435 | 2 | 3 | 5 | 5 | 27 |
38_7SLZ_II2606171645085318138196a | Cc1c(N)ncnc1-c1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12 | 38_7SLZ_II2606171645085318138196a_complex.pdb | 371.44 | 3.25 | 89.3 | 0.227 | 2 | 6 | 2 | 5 | 28 |
38_7SLZ_II2606171645085318138366a | CC([NH3+])Cn1nc(-c2cnn3ccc([C@]4(O)CCCc5ccccc54)cc23)oc1=O | 38_7SLZ_II2606171645085318138366a_complex.pdb | 406.47 | 1.35 | 113.2 | 0.318 | 2 | 7 | 4 | 5 | 30 |
38_7SLZ_II2606171645085318138378a | Nc1c(Cl)cccc1Cc1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12 | 38_7SLZ_II2606171645085318138378a_complex.pdb | 403.91 | 4.73 | 63.5 | 0.208 | 2 | 4 | 3 | 5 | 29 |
38_7SLZ_II2606171645085318138526a | CC1(C)COCCC1[NH2+]c1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12 | 38_7SLZ_II2606171645085318138526a_complex.pdb | 392.52 | 2.92 | 63.4 | 0.458 | 2 | 4 | 3 | 5 | 29 |
38_7SLZ_II2606171645085318138557a | Cn1cc(NS(=O)(=O)Cc2cnn3ccc([C@]4(O)CCCc5ccccc54)cc23)cn1 | 38_7SLZ_II2606171645085318138557a_complex.pdb | 437.53 | 2.58 | 101.5 | 0.273 | 2 | 7 | 5 | 5 | 31 |
38_7SLZ_II2606171645085318138589c | O=C(Cc1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12)NC1CCCCC1F | 38_7SLZ_II2606171645085318138589c_complex.pdb | 421.52 | 3.85 | 66.6 | 0.44 | 2 | 4 | 4 | 5 | 31 |
38_7SLZ_II2606171645085318138673b | [NH3+]CC(c1nc(CCO)cs1)c1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12 | 38_7SLZ_II2606171645085318138673b_complex.pdb | 435.57 | 2.27 | 98.3 | 0.333 | 3 | 6 | 6 | 5 | 31 |
38_7SLZ_II2606171645085318138816c | O[C@@]1(c2ccn3ncc(C[NH2+]CCc4ccsc4)c3c2)CCCc2ccccc21 | 38_7SLZ_II2606171645085318138816c_complex.pdb | 404.56 | 3.27 | 54.1 | 0.292 | 2 | 4 | 6 | 5 | 29 |
38_7SLZ_II2606171645085318138836a | CC1CC(N)=[NH+]C1c1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12 | 38_7SLZ_II2606171645085318138836a_complex.pdb | 361.47 | 1.43 | 77.5 | 0.364 | 3 | 4 | 2 | 5 | 27 |
38_7SLZ_II2606171645085318138866a | O=S(=O)(Cc1cnn2ccc([C@]3(O)CCCc4ccccc43)cc12)c1ccccc1 | 38_7SLZ_II2606171645085318138866a_complex.pdb | 418.52 | 3.88 | 71.7 | 0.208 | 1 | 5 | 4 | 5 | 30 |
38_7SLZ_II2606171645085318138877c | O[C@@]1(c2ccn3ncc(Cc4ccc5c(c4)CC[NH2+]C5)c3c2)CCCc2ccccc21 | 38_7SLZ_II2606171645085318138877c_complex.pdb | 410.54 | 3.12 | 54.1 | 0.296 | 2 | 3 | 3 | 6 | 31 |
38_7SLZ_II2606191547551786133055b | CCCCCCCNC(=O)Cc1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1 | 38_7SLZ_II2606191547551786133055b_complex.pdb | 445.63 | 0.9 | 105.7 | 0.75 | 3 | 5 | 10 | 3 | 32 |
38_7SLZ_II2606191547551786133462c | CC#Cc1cc(C)cc(C)c1-c1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1 | 38_7SLZ_II2606191547551786133462c_complex.pdb | 432.59 | 1.92 | 76.5 | 0.5 | 2 | 4 | 3 | 4 | 32 |
38_7SLZ_II2606191547551786133582c | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(C(=O)CCc2ccccc2N)n1 | 38_7SLZ_II2606191547551786133582c_complex.pdb | 437.57 | 0.67 | 119.6 | 0.5 | 3 | 6 | 6 | 4 | 32 |
38_7SLZ_II2606191547551786133741a | C#Cc1ccc(F)c(Nc2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)c1 | 38_7SLZ_II2606191547551786133741a_complex.pdb | 423.52 | 1.13 | 88.6 | 0.435 | 3 | 5 | 4 | 4 | 31 |
38_7SLZ_II2606191547551786133842b | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(CNC(=O)c2cccnc2Cl)n1 | 38_7SLZ_II2606191547551786133842b_complex.pdb | 458.97 | 0.25 | 118.5 | 0.5 | 3 | 6 | 5 | 4 | 32 |
38_7SLZ_II260619154755178665204b | CC(C)=CCC=C(C)CCCc1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1 | 38_7SLZ_II260619154755178665204b_complex.pdb | 440.66 | 2.89 | 76.5 | 0.654 | 2 | 4 | 8 | 3 | 32 |
38_7SLZ_II260619154755178665213a | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(-c2nc(-c3ncccn3)cs2)n1 | 38_7SLZ_II260619154755178665213a_complex.pdb | 451.58 | 0.85 | 115.2 | 0.455 | 2 | 8 | 4 | 5 | 32 |
38_7SLZ_II260619154755178665221c | Cc1nnc(C2CC2c2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)o1 | 38_7SLZ_II260619154755178665221c_complex.pdb | 412.52 | 0.23 | 115.5 | 0.667 | 2 | 7 | 4 | 5 | 30 |
38_7SLZ_II260619154755178665232c | CC(=CC(F)(F)F)CNC(=O)c1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1 | 38_7SLZ_II260619154755178665232c_complex.pdb | 455.51 | 0.51 | 105.7 | 0.619 | 3 | 5 | 5 | 3 | 32 |
38_7SLZ_II260619154755178665255a | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(C(=O)N2C3C=CCC2CC3)n1 | 38_7SLZ_II260619154755178665255a_complex.pdb | 425.56 | 0.2 | 96.9 | 0.652 | 2 | 5 | 3 | 5 | 31 |
38_7SLZ_II260619154755178665258a | CC1CCCc2sc(N)c(-c3nc(N)cc(CC(=O)N4C[C@H]5CCCC[NH+]5C[C@H]4C)n3)c21 | 38_7SLZ_II260619154755178665258a_complex.pdb | 455.65 | 2.02 | 102.6 | 0.625 | 3 | 6 | 3 | 5 | 32 |
38_7SLZ_II260619154755178665487c | CCCn1ccnc1CN(C)c1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1 | 38_7SLZ_II260619154755178665487c_complex.pdb | 441.6 | 0.51 | 97.6 | 0.652 | 2 | 7 | 7 | 4 | 32 |
38_7SLZ_II260619154755178665566a | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(-c2ccc(-c3ccc(Cl)s3)o2)n1 | 38_7SLZ_II260619154755178665566a_complex.pdb | 473.02 | 2.91 | 89.7 | 0.435 | 2 | 6 | 4 | 5 | 32 |
38_7SLZ_II260619154755178665676b | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(C2OCCCCCCO2)n1 | 38_7SLZ_II260619154755178665676b_complex.pdb | 418.56 | 0.88 | 95 | 0.773 | 2 | 6 | 3 | 4 | 30 |
38_7SLZ_II260619154755178665855c | CC(C)S(=O)(=O)CC(c1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1)C1CC1 | 38_7SLZ_II260619154755178665855c_complex.pdb | 464.66 | 0.59 | 110.7 | 0.783 | 2 | 6 | 7 | 4 | 32 |
38_7SLZ_II260619154755178666041b | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(-c2nc(Br)cn2C)n1 | 38_7SLZ_II260619154755178666041b_complex.pdb | 449.38 | 0.43 | 94.4 | 0.579 | 2 | 6 | 3 | 4 | 28 |
38_7SLZ_II260619154755178666074a | COc1ccc(Cl)c(-c2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)c1F | 38_7SLZ_II260619154755178666074a_complex.pdb | 448.95 | 1.74 | 85.8 | 0.5 | 2 | 5 | 4 | 4 | 31 |
38_7SLZ_II260619154755178666075a | CCC(c1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1)c1nc(C)c[nH]1 | 38_7SLZ_II260619154755178666075a_complex.pdb | 412.56 | 0.84 | 105.2 | 0.636 | 3 | 5 | 5 | 4 | 30 |
38_7SLZ_II260619154755178666200b | CCCC[NH2+]CCC(C)c1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1 | 38_7SLZ_II260619154755178666200b_complex.pdb | 418.63 | 0.13 | 93.2 | 0.783 | 3 | 4 | 9 | 3 | 30 |
38_7SLZ_II260619154755178666401b | C#Cc1cc(-c2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)ccc1C | 38_7SLZ_II260619154755178666401b_complex.pdb | 404.54 | 1.23 | 76.5 | 0.458 | 2 | 4 | 3 | 4 | 30 |
38_7SLZ_II260619154755178666490a | CCCC#CC#CCc1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1 | 38_7SLZ_II260619154755178666490a_complex.pdb | 394.54 | 0.62 | 76.5 | 0.609 | 2 | 4 | 4 | 3 | 29 |
38_7SLZ_II260619154755178666622b | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(-c2cc(F)ccc2CO)n1 | 38_7SLZ_II260619154755178666622b_complex.pdb | 414.51 | 0.57 | 96.8 | 0.5 | 3 | 5 | 4 | 4 | 30 |
38_7SLZ_II260619154755178666683b | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(C(CO)c2ccc(Cl)cc2)n1 | 38_7SLZ_II260619154755178666683b_complex.pdb | 444.99 | 1.05 | 96.8 | 0.522 | 3 | 5 | 5 | 4 | 31 |
38_7SLZ_II260619154755178666741b | Cc1cnc(C(C)(C)[NH2+]Cc2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)s1 | 38_7SLZ_II260619154755178666741b_complex.pdb | 459.66 | 0.03 | 106 | 0.652 | 3 | 6 | 6 | 4 | 32 |
38_7SLZ_II260619154755178666856a | Cc1ccnc(C2CC2Cc2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)c1 | 38_7SLZ_II260619154755178666856a_complex.pdb | 435.6 | 1.32 | 89.4 | 0.6 | 2 | 5 | 5 | 5 | 32 |
38_7SLZ_II260619154755178666994b | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(-c2ccc3c(c2)OC(C)(C)O3)n1 | 38_7SLZ_II260619154755178666994b_complex.pdb | 438.55 | 1.44 | 95 | 0.542 | 2 | 6 | 3 | 5 | 32 |
38_7SLZ_II260619154755178668046c | C=CC(O)c1ccc(-c2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)cc1 | 38_7SLZ_II260619154755178668046c_complex.pdb | 422.55 | 1.16 | 96.8 | 0.458 | 3 | 5 | 5 | 4 | 31 |
38_7SLZ_II260619154755178668288a | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(-c2ccc3oc(N)nc3c2)n1 | 38_7SLZ_II260619154755178668288a_complex.pdb | 422.51 | 0.66 | 128.6 | 0.455 | 3 | 7 | 3 | 5 | 31 |
38_7SLZ_II260619154755178668301c | COc1ccc(-c2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)c(C)n1 | 38_7SLZ_II260619154755178668301c_complex.pdb | 411.53 | 0.65 | 98.7 | 0.545 | 2 | 6 | 4 | 4 | 30 |
38_7SLZ_II260619154755178668323c | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(-c2conc2C2CCCCC2)n1 | 38_7SLZ_II260619154755178668323c_complex.pdb | 439.58 | 1.97 | 102.6 | 0.667 | 2 | 6 | 4 | 5 | 32 |
38_7SLZ_II260619154755178668341b | C#Cc1cccc(-c2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)c1C | 38_7SLZ_II260619154755178668341b_complex.pdb | 404.54 | 1.23 | 76.5 | 0.458 | 2 | 4 | 3 | 4 | 30 |
38_7SLZ_II260619154755178668688b | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(CC(C)(C)Cc2ccncc2)n1 | 38_7SLZ_II260619154755178668688b_complex.pdb | 437.61 | 1.48 | 89.4 | 0.6 | 2 | 5 | 6 | 4 | 32 |
38_7SLZ_II260619154755178668793a | CC(C)C(C(=O)NCC1CC1)c1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1 | 38_7SLZ_II260619154755178668793a_complex.pdb | 443.62 | 0.54 | 105.7 | 0.75 | 3 | 5 | 7 | 4 | 32 |
38_7SLZ_II260619154755178669447a | CC(=NNC(=O)c1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1)c1ccsc1 | 38_7SLZ_II260619154755178669447a_complex.pdb | 456.6 | 0.48 | 118 | 0.5 | 3 | 7 | 5 | 4 | 32 |
38_7SLZ_II260619154755178669462c | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(-c2nc3c(F)c(F)ccc3[nH]2)n1 | 38_7SLZ_II260619154755178669462c_complex.pdb | 442.49 | 1.09 | 105.2 | 0.455 | 3 | 5 | 3 | 5 | 32 |
38_7SLZ_II260619154755178669483c | CCc1nc(-c2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)nc(C)c1F | 38_7SLZ_II260619154755178669483c_complex.pdb | 428.54 | 0.74 | 102.3 | 0.591 | 2 | 6 | 4 | 4 | 31 |
38_7SLZ_II260619154755178669593a | Cc1ccc(NCc2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)cc1F | 38_7SLZ_II260619154755178669593a_complex.pdb | 427.55 | 1.33 | 88.6 | 0.522 | 3 | 5 | 5 | 4 | 31 |
38_7SLZ_II260619154755178669609c | C=C(C)CSc1ncc(-c2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)cn1 | 38_7SLZ_II260619154755178669609c_complex.pdb | 454.62 | 1.39 | 102.3 | 0.522 | 2 | 7 | 6 | 4 | 32 |
38_7SLZ_II260619154755178669733a | COc1ccc(CCNc2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)nc1 | 38_7SLZ_II260619154755178669733a_complex.pdb | 440.57 | 0.33 | 110.7 | 0.565 | 3 | 7 | 7 | 4 | 32 |
38_7SLZ_II260619154755178669907a | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(-c2ncc(C(C)(F)F)nc2N)n1 | 38_7SLZ_II260619154755178669907a_complex.pdb | 447.51 | 0.42 | 128.3 | 0.571 | 3 | 7 | 4 | 4 | 32 |
38_7SLZ_II260619154755178669964b | Cc1cc(C)c(-c2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)c(C2CC2)c1 | 38_7SLZ_II260619154755178669964b_complex.pdb | 434.61 | 2.43 | 76.5 | 0.577 | 2 | 4 | 4 | 5 | 32 |
38_7SLZ_II260619154755178670014c | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(CC#Cc2ccc(Cl)cc2)n1 | 38_7SLZ_II260619154755178670014c_complex.pdb | 438.98 | 1.52 | 76.5 | 0.458 | 2 | 4 | 3 | 4 | 31 |
38_7SLZ_II260619154755178670103a | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(Cc2ccc3nonc3c2)n1 | 38_7SLZ_II260619154755178670103a_complex.pdb | 422.51 | 0.4 | 115.5 | 0.5 | 2 | 7 | 4 | 5 | 31 |
38_7SLZ_II260619154755178670277a | CCC(C)N(Cc1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1)C(=O)C(C)C | 38_7SLZ_II260619154755178670277a_complex.pdb | 445.63 | 1.05 | 96.9 | 0.75 | 2 | 5 | 7 | 3 | 32 |
38_7SLZ_II260619154755178670292c | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(OCCc2cccc(F)c2)n1 | 38_7SLZ_II260619154755178670292c_complex.pdb | 428.53 | 1.03 | 85.8 | 0.522 | 2 | 5 | 6 | 4 | 31 |
38_7SLZ_II260619154755178670393c | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc([NH2+]C2CCC3(CC2)CC3)n1 | 38_7SLZ_II260619154755178670393c_complex.pdb | 414.6 | 0.19 | 93.2 | 0.783 | 3 | 4 | 4 | 5 | 30 |
38_7SLZ_II260619154755178670560a | CSCC(C)(C)NC(=O)c1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1 | 38_7SLZ_II260619154755178670560a_complex.pdb | 435.62 | 0.14 | 105.7 | 0.714 | 3 | 6 | 6 | 3 | 30 |
38_7SLZ_II260619154755178670730a | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(C2CC3(CO3)CC(C)(C)O2)n1 | 38_7SLZ_II260619154755178670730a_complex.pdb | 430.57 | 0.67 | 98.3 | 0.783 | 2 | 6 | 3 | 5 | 31 |
38_7SLZ_II260619154755178670930b | C=C(C)c1ncccc1-c1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1 | 38_7SLZ_II260619154755178670930b_complex.pdb | 407.54 | 1.36 | 89.4 | 0.478 | 2 | 5 | 4 | 4 | 30 |
38_7SLZ_II260619154755178671031b | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(Cc2cc(N(C)C)cs2)n1 | 38_7SLZ_II260619154755178671031b_complex.pdb | 429.61 | 0.99 | 79.8 | 0.591 | 2 | 6 | 5 | 4 | 30 |
38_7SLZ_II260619154755178671096c | CCCCC1CC(c2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)OC1=O | 38_7SLZ_II260619154755178671096c_complex.pdb | 430.57 | 1.06 | 102.8 | 0.739 | 2 | 6 | 6 | 4 | 31 |
38_7SLZ_II260619154755178671170c | CNc1cccc(COc2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)c1 | 38_7SLZ_II260619154755178671170c_complex.pdb | 425.56 | 0.89 | 97.8 | 0.522 | 3 | 6 | 6 | 4 | 31 |
38_7SLZ_II260619154755178671219c | C#Cc1ncc(C)c(-c2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)n1 | 38_7SLZ_II260619154755178671219c_complex.pdb | 406.51 | 0.02 | 102.3 | 0.5 | 2 | 6 | 3 | 4 | 30 |
38_7SLZ_II260619154755178671594b | CC(C)c1nc(-c2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)n(C)n1 | 38_7SLZ_II260619154755178671594b_complex.pdb | 413.55 | 0.19 | 107.3 | 0.667 | 2 | 7 | 4 | 4 | 30 |
38_7SLZ_II260619154755178671596a | CC(Cc1cccc(F)c1)c1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1 | 38_7SLZ_II260619154755178671596a_complex.pdb | 426.56 | 1.75 | 76.5 | 0.542 | 2 | 4 | 5 | 4 | 31 |
38_7SLZ_II260619154755178671662a | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(C2CCC3(CC2)COC3)n1 | 38_7SLZ_II260619154755178671662a_complex.pdb | 414.57 | 0.94 | 85.8 | 0.783 | 2 | 5 | 3 | 5 | 30 |
38_7SLZ_II260619154755178671684b | CSc1nc(CC(=O)c2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)cs1 | 38_7SLZ_II260619154755178671684b_complex.pdb | 461.64 | 0.87 | 106.5 | 0.571 | 2 | 8 | 6 | 4 | 31 |
38_7SLZ_II260619154755178671689c | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(Cc2ncc(Cl)c3[nH]ncc23)n1 | 38_7SLZ_II260619154755178671689c_complex.pdb | 455.97 | 0.78 | 118.1 | 0.5 | 3 | 6 | 4 | 5 | 32 |
38_7SLZ_II260619154755178671749b | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(N2CCOC(c3nccs3)C2)n1 | 38_7SLZ_II260619154755178671749b_complex.pdb | 458.61 | 0.3 | 101.9 | 0.636 | 2 | 8 | 4 | 5 | 32 |
38_7SLZ_II260619154755178671779b | CC(CCC1CC1)NC(=O)c1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1 | 38_7SLZ_II260619154755178671779b_complex.pdb | 429.59 | 0.58 | 105.7 | 0.739 | 3 | 5 | 7 | 4 | 31 |
38_7SLZ_II260619154755178671883c | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(-c2cc3c(cc2F)CCC3)n1 | 38_7SLZ_II260619154755178671883c_complex.pdb | 424.54 | 1.56 | 76.5 | 0.542 | 2 | 4 | 3 | 5 | 31 |
38_7SLZ_II260619154755178671911c | Cc1cccc(CNC(=O)c2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)c1 | 38_7SLZ_II260619154755178671911c_complex.pdb | 437.57 | 0.51 | 105.7 | 0.5 | 3 | 5 | 5 | 4 | 32 |
38_7SLZ_II260619154755178671914b | Cc1cc2c(-c3nc(N)cc(CC(=O)N4C[C@H]5CCCC[NH+]5C[C@H]4C)n3)cccc2o1 | 38_7SLZ_II260619154755178671914b_complex.pdb | 420.54 | 1.99 | 89.7 | 0.458 | 2 | 5 | 3 | 5 | 31 |
38_7SLZ_II260619154755178672640b | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(C2C=CCC(C)(C)C2)n1 | 38_7SLZ_II260619154755178672640b_complex.pdb | 398.58 | 1.73 | 76.5 | 0.696 | 2 | 4 | 3 | 4 | 29 |
38_7SLZ_II260619154755178673013b | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(Cc2cccc3ccn(C)c23)n1 | 38_7SLZ_II260619154755178673013b_complex.pdb | 433.58 | 1.35 | 81.5 | 0.48 | 2 | 5 | 4 | 5 | 32 |
38_7SLZ_II260619154755178673027a | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(Oc2ccn3ccnc3c2)n1 | 38_7SLZ_II260619154755178673027a_complex.pdb | 422.51 | 0.71 | 103.1 | 0.455 | 2 | 7 | 4 | 5 | 31 |
38_7SLZ_II260619154755178673133c | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(-c2cc([O-])c(Cl)cc2Cl)n1 | 38_7SLZ_II260619154755178673133c_complex.pdb | 450.37 | 1.32 | 99.6 | 0.476 | 2 | 5 | 3 | 4 | 30 |
38_7SLZ_II260619154755178673297b | CC(C)CC1CN(c2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)CCO1 | 38_7SLZ_II260619154755178673297b_complex.pdb | 431.61 | 0.52 | 89 | 0.783 | 2 | 6 | 5 | 4 | 31 |
38_7SLZ_II260619154755178673746b | CCn1nc(C2CC2)c(Cl)c1-c1nc(N)cc(CC(=O)N2C[C@H]3CCCC[NH+]3C[C@H]2C)n1 | 38_7SLZ_II260619154755178673746b_complex.pdb | 459.02 | 1.68 | 94.4 | 0.652 | 2 | 6 | 5 | 5 | 32 |
38_7SLZ_II260619154755178673823a | CCCc1ccc(C[NH2+]Cc2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)o1 | 38_7SLZ_II260619154755178673823a_complex.pdb | 442.61 | 0.08 | 106.3 | 0.625 | 3 | 5 | 8 | 4 | 32 |
38_7SLZ_II260619154755178673888a | Cc1nn(C)c(-c2nc(N)cc(CC(=O)N3C[C@H]4CCCC[NH+]4C[C@H]3C)n2)c1Cl | 38_7SLZ_II260619154755178673888a_complex.pdb | 418.95 | 0.63 | 94.4 | 0.6 | 2 | 6 | 3 | 4 | 29 |
38_7SLZ_II260619154755178673943a | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(C(=O)C#Cc2ccc(Cl)nc2)n1 | 38_7SLZ_II260619154755178673943a_complex.pdb | 453.95 | 0.55 | 106.5 | 0.435 | 2 | 6 | 3 | 4 | 32 |
38_7SLZ_II260619154755178673996c | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(Oc2ccc(CC3CC3)cc2)n1 | 38_7SLZ_II260619154755178673996c_complex.pdb | 436.58 | 2.01 | 85.8 | 0.56 | 2 | 5 | 6 | 5 | 32 |
38_7SLZ_II260619154755178675133c | C[C@@H]1C[NH+]2CCCC[C@@H]2CN1C(=O)Cc1cc(N)nc(-c2ccc3c(c2)C(C)(O)CC3)n1 | 38_7SLZ_II260619154755178675133c_complex.pdb | 436.58 | 1.09 | 96.8 | 0.56 | 3 | 5 | 3 | 5 | 32 |
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