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_II2606171404108062112885a | C[NH+]1CCc2nc(N3C[C@H]([C@](O)(c4ccccc4)c4ccc(F)cc4)CC3=O)ncc2C1 | 38_7SLZ_II2606171404108062112885a_complex.pdb | 433.51 | 1.48 | 70.8 | 0.32 | 2 | 4 | 4 | 5 | 32 |
38_7SLZ_II2606171404108062112885b | C[NH+]1CCc2nc(N3C[C@H]([C@](O)(c4ccccc4)c4ccc(F)cc4)CC3=O)ncc2C1 | 38_7SLZ_II2606171404108062112885b_complex.pdb | 433.51 | 1.48 | 70.8 | 0.32 | 2 | 4 | 4 | 5 | 32 |
38_7SLZ_II2606171404108062112942a | O=C1C[C@@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)CN1[NH2+]CC(O)c1ccoc1 | 38_7SLZ_II2606171404108062112942a_complex.pdb | 411.45 | 1.72 | 90.5 | 0.261 | 3 | 4 | 7 | 4 | 30 |
38_7SLZ_II2606171404108062119032c | O=C1C(NC(=O)N2C[C@H]([C@](O)(c3ccccc3)c3ccc(F)cc3)CC2=O)CCN1O | 38_7SLZ_II2606171404108062119032c_complex.pdb | 427.43 | 1.61 | 110.2 | 0.318 | 3 | 5 | 4 | 4 | 31 |
38_7SLZ_II2606171404108062119078b | Nc1nc(CCN2C[C@H]([C@](O)(c3ccccc3)c3ccc(F)cc3)CC2=O)c[nH]1 | 38_7SLZ_II2606171404108062119078b_complex.pdb | 394.45 | 2.46 | 95.2 | 0.273 | 3 | 4 | 6 | 4 | 29 |
38_7SLZ_II2606171404108062119109b | O=C1CC(N2C[C@H]([C@](O)(c3ccccc3)c3ccc(F)cc3)CC2=O)C(=O)C1=O | 38_7SLZ_II2606171404108062119109b_complex.pdb | 395.39 | 1.39 | 91.8 | 0.273 | 1 | 5 | 4 | 4 | 29 |
38_7SLZ_II2606171404108062119139a | Nc1ccc(CON2C[C@H]([C@](O)(c3ccccc3)c3ccc(F)cc3)CC2=O)cn1 | 38_7SLZ_II2606171404108062119139a_complex.pdb | 407.45 | 3.02 | 88.7 | 0.217 | 2 | 5 | 6 | 4 | 30 |
38_7SLZ_II2606171404108062119170b | O=C1C[C@@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)CN1c1ccc(OCCF)cn1 | 38_7SLZ_II2606171404108062119170b_complex.pdb | 424.45 | 3.86 | 62.7 | 0.25 | 1 | 4 | 7 | 4 | 31 |
38_7SLZ_II2606171404108062119196a | COC1(C[NH2+]N2C[C@H]([C@](O)(c3ccccc3)c3ccc(F)cc3)CC2=O)CCCC1 | 38_7SLZ_II2606171404108062119196a_complex.pdb | 413.51 | 2.35 | 66.4 | 0.458 | 2 | 3 | 7 | 4 | 30 |
38_7SLZ_II2606171404108062119268a | O=C1C[C@@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)CN1CCC(O)c1ccco1 | 38_7SLZ_II2606171404108062119268a_complex.pdb | 409.46 | 3.63 | 73.9 | 0.292 | 2 | 4 | 7 | 4 | 30 |
38_7SLZ_II2606171404108062119427a | COc1cnc(N2C[C@H]([C@](O)(c3ccccc3)c3ccc(F)cc3)CC2=O)c2c[nH]nc12 | 38_7SLZ_II2606171404108062119427a_complex.pdb | 432.46 | 3.39 | 91.3 | 0.208 | 2 | 5 | 5 | 5 | 32 |
38_7SLZ_II2606171404108062119497a | CN1CCOc2cc(N3C[C@H]([C@](O)(c4ccccc4)c4ccc(F)cc4)CC3=O)ccc21 | 38_7SLZ_II2606171404108062119497a_complex.pdb | 432.5 | 3.94 | 53 | 0.269 | 1 | 4 | 4 | 5 | 32 |
38_7SLZ_II2606171404108062119524b | CC1(O)CC[NH+](N2C[C@H]([C@](O)(c3ccccc3)c3ccc(F)cc3)CC2=O)CC1 | 38_7SLZ_II2606171404108062119524b_complex.pdb | 399.49 | 1.25 | 65.2 | 0.435 | 3 | 3 | 4 | 4 | 29 |
38_7SLZ_II2606171404108062119566b | CNC(=O)c1ccc(CN2C[C@H]([C@](O)(c3ccccc3)c3ccc(F)cc3)CC2=O)cn1 | 38_7SLZ_II2606171404108062119566b_complex.pdb | 433.48 | 2.86 | 82.5 | 0.24 | 2 | 4 | 6 | 4 | 32 |
38_7SLZ_II2606171404108062119568b | C[NH+]1CCC(N2C[C@H]([C@](O)(c3ccccc3)c3ccc(F)cc3)CC2=O)CC1C(F)(F)F | 38_7SLZ_II2606171404108062119568b_complex.pdb | 451.48 | 2.52 | 45 | 0.458 | 2 | 2 | 4 | 4 | 32 |
38_7SLZ_II2606171404108062119630b | O=C1C[C@@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)CN1c1ccnc2[nH]c(=O)cnc12 | 38_7SLZ_II2606171404108062119630b_complex.pdb | 430.44 | 2.75 | 99.2 | 0.167 | 2 | 5 | 4 | 5 | 32 |
38_7SLZ_II2606171404108062119679b | O=C1CNc2cc(N3C[C@H]([C@](O)(c4ccccc4)c4ccc(F)cc4)CC3=O)ccc2N1 | 38_7SLZ_II2606171404108062119679b_complex.pdb | 431.47 | 3.48 | 81.7 | 0.2 | 3 | 4 | 4 | 5 | 32 |
38_7SLZ_II2606171404108062119937b | CC1(O)CCc2c(N3C[C@H]([C@](O)(c4ccccc4)c4ccc(F)cc4)CC3=O)n[nH]c2C1 | 38_7SLZ_II2606171404108062119937b_complex.pdb | 435.5 | 3.08 | 89.4 | 0.36 | 3 | 4 | 4 | 5 | 32 |
38_7SLZ_II2606171404108062119938a | O=C(NCC1CC1N1C[C@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)CC1=O)NC1CC1 | 38_7SLZ_II2606171404108062119938a_complex.pdb | 437.52 | 2.76 | 81.7 | 0.44 | 3 | 3 | 7 | 5 | 32 |
38_7SLZ_II2606171404108062119938c | O=C(NCC1CC1N1C[C@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)CC1=O)NC1CC1 | 38_7SLZ_II2606171404108062119938c_complex.pdb | 437.52 | 2.76 | 81.7 | 0.44 | 3 | 3 | 7 | 5 | 32 |
38_7SLZ_II2606171404108062119953a | CN(C)c1ncc(N2C[C@H]([C@](O)(c3ccccc3)c3ccc(F)cc3)CC2=O)cn1 | 38_7SLZ_II2606171404108062119953a_complex.pdb | 406.46 | 2.97 | 69.6 | 0.261 | 1 | 5 | 5 | 4 | 30 |
38_7SLZ_II2606171404108062119972a | O=C([O-])C1CCC(N2C[C@H]([C@](O)(c3ccccc3)c3ccc(F)cc3)CC2=O)C(O)C1 | 38_7SLZ_II2606171404108062119972a_complex.pdb | 426.46 | 1.19 | 100.9 | 0.417 | 2 | 5 | 5 | 4 | 31 |
38_7SLZ_II260617141048971079285c | C[NH+]1CCOCC(C(=O)C(O)[C@H](c2ccnc(C(N)=O)c2)c2cccc(Cl)c2F)C1 | 38_7SLZ_II260617141048971079285c_complex.pdb | 436.89 | 0.2 | 106.9 | 0.381 | 3 | 5 | 6 | 3 | 30 |
38_7SLZ_II260617141048971079651a | NC(=O)c1cc([C@H](c2cccc(Cl)c2F)C(O)C2OC2c2cccc(Br)c2)ccn1 | 38_7SLZ_II260617141048971079651a_complex.pdb | 491.74 | 4.37 | 88.7 | 0.182 | 2 | 4 | 6 | 4 | 30 |
38_7SLZ_II260617141048971083596b | NC(=O)c1cc([C@H](c2cccc(Cl)c2F)C(O)c2ccc3c(c2)OCOC3)ccn1 | 38_7SLZ_II260617141048971083596b_complex.pdb | 428.85 | 3.71 | 94.7 | 0.182 | 2 | 5 | 5 | 4 | 30 |
38_7SLZ_II260617141048971086183a | CC(C(O)[C@H](c1ccnc(C(N)=O)c1)c1cccc(Cl)c1F)S(=O)(=O)[NH+](C)C | 38_7SLZ_II260617141048971086183a_complex.pdb | 430.91 | 0.33 | 114.8 | 0.333 | 3 | 5 | 7 | 2 | 28 |
38_7SLZ_II260617141048971087816a | C=C(C)Cn1cc(CC(O)[C@H](c2ccnc(C(N)=O)c2)c2cccc(Cl)c2F)nn1 | 38_7SLZ_II260617141048971087816a_complex.pdb | 429.88 | 2.88 | 106.9 | 0.238 | 2 | 6 | 8 | 3 | 30 |
38_7SLZ_II260617141048971092385c | Cc1ccc(C(C)(O)C(O)[C@H](c2ccnc(C(N)=O)c2)c2cccc(Cl)c2F)cc1 | 38_7SLZ_II260617141048971092385c_complex.pdb | 428.89 | 3.68 | 96.4 | 0.217 | 3 | 4 | 6 | 3 | 30 |
38_7SLZ_II260617141048971092405b | COCCc1n[nH]c(C(O)[C@H](c2ccnc(C(N)=O)c2)c2cccc(Cl)c2F)n1 | 38_7SLZ_II260617141048971092405b_complex.pdb | 419.84 | 2.15 | 127 | 0.263 | 3 | 6 | 8 | 3 | 29 |
38_7SLZ_II260617141413527983497a | CC1(C)CC(CC2NC(=O)C[C@@H]2[NH2+]Cc2cccc(F)c2-c2ccccc2)=NNC1=O | 38_7SLZ_II260617141413527983497a_complex.pdb | 423.51 | 2.11 | 87.2 | 0.375 | 3 | 3 | 6 | 4 | 31 |
38_7SLZ_II260617141413527986471b | O=C1C[C@H]([NH2+]Cc2cccc(F)c2-c2ccccc2)C(c2ccc(CCO)cc2)N1 | 38_7SLZ_II260617141413527986471b_complex.pdb | 405.49 | 2.72 | 65.9 | 0.24 | 3 | 2 | 7 | 4 | 30 |
38_7SLZ_II260617141734786577625a | O=C1C[C@H]([NH2+]C(Cc2csc(C3CCC3)n2)c2cccc(F)c2-c2ccccc2)CN1 | 38_7SLZ_II260617141734786577625a_complex.pdb | 436.58 | 3.95 | 58.6 | 0.36 | 2 | 3 | 7 | 5 | 31 |
38_7SLZ_II260617142048551582428c | Nc1cc([C@](O)(c2cncnc2)C2CCC[NH+](CCC3CNc4ccccc43)C2)ccn1 | 38_7SLZ_II260617142048551582428c_complex.pdb | 431.56 | 1.58 | 101.4 | 0.4 | 4 | 6 | 6 | 5 | 32 |
38_7SLZ_II260617142048551582458a | CCCCC1CC([NH+]2CCCC([C@@](O)(c3cncnc3)c3ccnc(N)c3)C2)C1 | 38_7SLZ_II260617142048551582458a_complex.pdb | 396.56 | 1.95 | 89.4 | 0.609 | 3 | 5 | 7 | 4 | 29 |
38_7SLZ_II260617142048551582733a | Cn1ccc(N2CCCC([C@@](O)(c3cncnc3)c3ccnc(N)c3)C2)c(Cl)c1=O | 38_7SLZ_II260617142048551582733a_complex.pdb | 426.91 | 1.96 | 110.2 | 0.333 | 2 | 8 | 4 | 4 | 30 |
38_7SLZ_II260617142048551582891a | Nc1cc([C@](O)(c2cncnc2)C2CCC[NH+](CCc3ccc(Br)s3)C2)ccn1 | 38_7SLZ_II260617142048551582891a_complex.pdb | 475.44 | 2.05 | 89.4 | 0.381 | 3 | 6 | 6 | 4 | 29 |
38_7SLZ_II260617142048551582981a | Nc1cc([C@](O)(c2cncnc2)C2CCCN(c3nnc(-c4ccccc4)s3)C2)ccn1 | 38_7SLZ_II260617142048551582981a_complex.pdb | 445.55 | 3.12 | 113.9 | 0.261 | 2 | 9 | 5 | 5 | 32 |
38_7SLZ_II2606171424230008129074a | Nc1cc([C@](O)(c2cncnc2-n2c(=S)oc3ccc(F)cc32)C2CCCCC2)ccn1 | 38_7SLZ_II2606171424230008129074a_complex.pdb | 451.53 | 4.68 | 103 | 0.304 | 2 | 8 | 4 | 5 | 32 |
38_7SLZ_II2606171424230008129384b | CC[NH2+]CC1CN(c2ncncc2[C@@](O)(c2ccnc(N)c2)C2CCCCC2)CCO1 | 38_7SLZ_II2606171424230008129384b_complex.pdb | 427.57 | 1.06 | 114 | 0.609 | 3 | 7 | 7 | 4 | 31 |
38_7SLZ_II2606171424230008129588b | CC(Cc1ncncc1[C@@](O)(c1ccnc(N)c1)C1CCCCC1)[NH+]1CCCC1 | 38_7SLZ_II2606171424230008129588b_complex.pdb | 396.56 | 1.88 | 89.4 | 0.609 | 3 | 5 | 6 | 4 | 29 |
38_7SLZ_II2606171424230008129851a | Nc1cc([C@](O)(c2cncnc2-c2c(F)cc(F)cc2Br)C2CCCCC2)ccn1 | 38_7SLZ_II2606171424230008129851a_complex.pdb | 475.34 | 4.98 | 84.9 | 0.318 | 2 | 5 | 4 | 4 | 30 |
38_7SLZ_II2606171424230008129884c | Nc1cc([C@](O)(c2cncnc2CC[NH+]2CC3CCC(C2)C3=O)C2CCCCC2)ccn1 | 38_7SLZ_II2606171424230008129884c_complex.pdb | 436.58 | 1.31 | 106.4 | 0.6 | 3 | 6 | 6 | 5 | 32 |
38_7SLZ_II2606171424230008135361a | Cn1cnc2c(-c3ncncc3[C@@](O)(c3ccnc(N)c3)C3CCCCC3)ncnc21 | 38_7SLZ_II2606171424230008135361a_complex.pdb | 416.49 | 2.61 | 128.5 | 0.364 | 2 | 9 | 4 | 5 | 31 |
38_7SLZ_II2606171424230008135550c | CC[NH+](CC)CCC(=O)Oc1ncncc1[C@@](O)(c1ccnc(N)c1)C1CCCCC1 | 38_7SLZ_II2606171424230008135550c_complex.pdb | 428.56 | 1.49 | 115.7 | 0.565 | 3 | 7 | 9 | 3 | 31 |
38_7SLZ_II2606171424230008135806b | Nc1cc([C@](O)(c2cncnc2Cc2cc3c([O-])cccc3[nH]2)C2CCCCC2)ccn1 | 38_7SLZ_II2606171424230008135806b_complex.pdb | 428.52 | 3.42 | 123.8 | 0.32 | 3 | 6 | 5 | 5 | 32 |
38_7SLZ_II2606171424230008138480a | Nc1cc([C@](O)(c2cncnc2-c2nnc(N3CCCCC3)o2)C2CCCCC2)ccn1 | 38_7SLZ_II2606171424230008138480a_complex.pdb | 435.53 | 3.31 | 127.1 | 0.522 | 2 | 9 | 5 | 5 | 32 |
38_7SLZ_II2606171424230008139345b | Cc1[nH]nc(Cc2ncncc2[C@@](O)(c2ccnc(N)c2)C2CCCCC2)c1Cl | 38_7SLZ_II2606171424230008139345b_complex.pdb | 412.93 | 3.55 | 113.6 | 0.429 | 3 | 6 | 5 | 4 | 29 |
38_7SLZ_II260617142656013475229a | Nc1cc([C@](O)(c2cncnc2)C2CCCC[NH+]2c2ccc3c(CO)coc3c2)ccn1 | 38_7SLZ_II260617142656013475229a_complex.pdb | 432.5 | 1.7 | 122.7 | 0.292 | 4 | 7 | 5 | 5 | 32 |
38_7SLZ_II2606171429328907133253a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)c(CC(O)c3ccc(F)cc3Cl)c2)CN1 | 38_7SLZ_II2606171429328907133253a_complex.pdb | 458.89 | 3.66 | 82.5 | 0.25 | 3 | 4 | 6 | 4 | 32 |
38_7SLZ_II2606171429328907133345b | CC(O)(Cc1cc([C@@](O)(c2ccncc2)[C@H]2CNC(=O)C2)ccc1F)c1ccccc1 | 38_7SLZ_II2606171429328907133345b_complex.pdb | 420.48 | 3.04 | 82.4 | 0.28 | 3 | 4 | 6 | 4 | 31 |
38_7SLZ_II2606171429328907133754b | CC1(C)CCCCC1[NH2+]Cc1cc([C@@](O)(c2ccncc2)[C@H]2CNC(=O)C2)ccc1F | 38_7SLZ_II2606171429328907133754b_complex.pdb | 426.56 | 2.62 | 78.8 | 0.52 | 3 | 3 | 6 | 4 | 31 |
38_7SLZ_II2606171429328907133815a | CC(NC(=O)Cc1cc([C@@](O)(c2ccncc2)[C@H]2CNC(=O)C2)ccc1F)C1CCCO1 | 38_7SLZ_II2606171429328907133815a_complex.pdb | 441.5 | 1.82 | 100.5 | 0.458 | 3 | 5 | 7 | 4 | 32 |
38_7SLZ_II2606171429328907134184a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)c(Cc3nc(C(F)(F)F)cs3)c2)CN1 | 38_7SLZ_II2606171429328907134184a_complex.pdb | 451.45 | 3.66 | 75.1 | 0.286 | 2 | 5 | 5 | 4 | 31 |
38_7SLZ_II2606171429328907134263a | CC1CC2CN(c3cc([C@@](O)(c4ccncc4)[C@H]4CNC(=O)C4)ccc3F)CCC2O1 | 38_7SLZ_II2606171429328907134263a_complex.pdb | 425.5 | 2.6 | 74.7 | 0.5 | 2 | 5 | 4 | 5 | 31 |
38_7SLZ_II2606171429328907134584a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)c(N3CCn4nc(CO)cc4C3)c2)CN1 | 38_7SLZ_II2606171429328907134584a_complex.pdb | 437.48 | 1.3 | 103.5 | 0.348 | 3 | 7 | 5 | 5 | 32 |
38_7SLZ_II2606171429328907137062b | Nc1ccc(Oc2cc([C@@](O)(c3ccncc3)[C@H]3CNC(=O)C3)ccc2F)c(Br)c1 | 38_7SLZ_II2606171429328907137062b_complex.pdb | 472.31 | 3.73 | 97.5 | 0.182 | 3 | 5 | 5 | 4 | 30 |
38_7SLZ_II2606171429328907137098a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)c(C3CC(O)C(CO)C3)c2)CN1 | 38_7SLZ_II2606171429328907137098a_complex.pdb | 400.45 | 1.44 | 102.7 | 0.455 | 4 | 5 | 5 | 4 | 29 |
38_7SLZ_II2606171429328907137159c | CC1(c2cc([C@@](O)(c3ccncc3)[C@H]3CNC(=O)C3)ccc2F)CC2(C)OC(=O)CC2O1 | 38_7SLZ_II2606171429328907137159c_complex.pdb | 440.47 | 2.3 | 97.8 | 0.458 | 2 | 6 | 4 | 5 | 32 |
38_7SLZ_II2606171429328907137913b | Cc1c[nH]c2nccc(Oc3cc([C@@](O)(c4ccncc4)[C@H]4CNC(=O)C4)ccc3F)c12 | 38_7SLZ_II2606171429328907137913b_complex.pdb | 432.46 | 3.57 | 100.1 | 0.208 | 3 | 5 | 5 | 5 | 32 |
38_7SLZ_II2606171429328907137972b | CC(=O)C(C)[NH+](CC(F)(F)F)c1cc([C@@](O)(c2ccncc2)[C@H]2CNC(=O)C2)ccc1F | 38_7SLZ_II2606171429328907137972b_complex.pdb | 454.44 | 1.65 | 83.7 | 0.409 | 3 | 4 | 7 | 3 | 32 |
38_7SLZ_II2606171432409904118017a | CC[NH+]1CC(N2C[C@H]([C@](O)(c3ccncc3)c3ccc(F)cc3)CC2=O)C(C)(C)C1 | 38_7SLZ_II2606171432409904118017a_complex.pdb | 412.53 | 1.62 | 57.9 | 0.5 | 2 | 3 | 5 | 4 | 30 |
38_7SLZ_II2606171432409904118053a | Cc1ccc2c(c1)CC(N1C[C@H]([C@](O)(c3ccncc3)c3ccc(F)cc3)CC1=O)C2=O | 38_7SLZ_II2606171432409904118053a_complex.pdb | 430.48 | 3.42 | 70.5 | 0.269 | 1 | 4 | 4 | 5 | 32 |
38_7SLZ_II2606171432409904118236a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CN1c1cccc2[nH]c(=S)[nH]c12 | 38_7SLZ_II2606171432409904118236a_complex.pdb | 434.5 | 4.05 | 85 | 0.174 | 3 | 4 | 4 | 5 | 31 |
38_7SLZ_II2606171432409904118384a | CSC1CCC(N2C[C@H]([C@](O)(c3ccncc3)c3ccc(F)cc3)CC2=O)CC1 | 38_7SLZ_II2606171432409904118384a_complex.pdb | 414.55 | 3.98 | 53.4 | 0.478 | 1 | 4 | 5 | 4 | 29 |
38_7SLZ_II2606171432409904118431a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CN1CC1CCCCCC1O | 38_7SLZ_II2606171432409904118431a_complex.pdb | 412.51 | 3.25 | 73.7 | 0.5 | 2 | 4 | 5 | 4 | 30 |
38_7SLZ_II2606171432409904118432b | CC(C)(C)c1nc(C[NH2+]N2C[C@H]([C@](O)(c3ccncc3)c3ccc(F)cc3)CC2=O)cs1 | 38_7SLZ_II2606171432409904118432b_complex.pdb | 455.58 | 2.74 | 82.9 | 0.375 | 2 | 5 | 6 | 4 | 32 |
38_7SLZ_II2606171432409904118477b | C=CCCCOC(=O)NN1C[C@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CC1=O | 38_7SLZ_II2606171432409904118477b_complex.pdb | 413.45 | 2.91 | 91.8 | 0.318 | 2 | 5 | 8 | 3 | 30 |
38_7SLZ_II2606171432409904118492a | CCC1CN(C(=O)CCN2C[C@H]([C@](O)(c3ccncc3)c3ccc(F)cc3)CC2=O)C1 | 38_7SLZ_II2606171432409904118492a_complex.pdb | 425.5 | 2.56 | 73.7 | 0.458 | 1 | 4 | 7 | 4 | 31 |
38_7SLZ_II2606171432409904118527a | COc1nscc1S(=O)(=O)N1C[C@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CC1=O | 38_7SLZ_II2606171432409904118527a_complex.pdb | 463.51 | 2.16 | 109.7 | 0.25 | 1 | 8 | 6 | 4 | 31 |
38_7SLZ_II2606171432409904118606a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CN1CC[NH+]1CCOCC12CCC2 | 38_7SLZ_II2606171432409904118606a_complex.pdb | 440.54 | 1.14 | 67.1 | 0.52 | 2 | 4 | 6 | 5 | 32 |
38_7SLZ_II2606171432409904118642a | CC(C)[NH+](CCN1C[C@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CC1=O)C1CCCC1 | 38_7SLZ_II2606171432409904118642a_complex.pdb | 440.58 | 2.54 | 57.9 | 0.538 | 2 | 3 | 8 | 4 | 32 |
38_7SLZ_II2606171432409904118772b | CC(C)n1ccc(S(=O)(=O)N2C[C@H]([C@](O)(c3ccncc3)c3ccc(F)cc3)CC2=O)n1 | 38_7SLZ_II2606171432409904118772b_complex.pdb | 458.52 | 2.47 | 105.4 | 0.318 | 1 | 7 | 6 | 4 | 32 |
38_7SLZ_II2606171432409904118772c | CC(C)n1ccc(S(=O)(=O)N2C[C@H]([C@](O)(c3ccncc3)c3ccc(F)cc3)CC2=O)n1 | 38_7SLZ_II2606171432409904118772c_complex.pdb | 458.52 | 2.47 | 105.4 | 0.318 | 1 | 7 | 6 | 4 | 32 |
38_7SLZ_II2606171432409904118811c | COC(=O)c1nccc(N2C[C@H]([C@](O)(c3ccncc3)c3ccc(F)cc3)CC2=O)n1 | 38_7SLZ_II2606171432409904118811c_complex.pdb | 422.42 | 2.09 | 105.5 | 0.227 | 1 | 7 | 5 | 4 | 31 |
38_7SLZ_II2606171432409904118854a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CN1C1CN(c2cnccn2)C1 | 38_7SLZ_II2606171432409904118854a_complex.pdb | 419.46 | 1.98 | 82.5 | 0.304 | 1 | 6 | 5 | 5 | 31 |
38_7SLZ_II2606171432409904118875a | Nc1ncc(C(=O)NN2C[C@H]([C@](O)(c3ccncc3)c3ccc(F)cc3)CC2=O)s1 | 38_7SLZ_II2606171432409904118875a_complex.pdb | 427.46 | 1.69 | 121.4 | 0.2 | 3 | 7 | 5 | 4 | 30 |
38_7SLZ_II2606171432409904118916a | CC(C)C1CC[NH+](N2C[C@H]([C@](O)(c3ccncc3)c3ccc(F)cc3)CC2=O)C1 | 38_7SLZ_II2606171432409904118916a_complex.pdb | 398.5 | 1.78 | 57.9 | 0.478 | 2 | 3 | 5 | 4 | 29 |
38_7SLZ_II2606171432409904118956a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CN1CCOCc1cccnc1 | 38_7SLZ_II2606171432409904118956a_complex.pdb | 421.47 | 2.92 | 75.5 | 0.292 | 1 | 5 | 8 | 4 | 31 |
38_7SLZ_II2606171432409904118963b | CC([NH2+]CCN1C[C@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CC1=O)C1CC1 | 38_7SLZ_II2606171432409904118963b_complex.pdb | 398.5 | 1.67 | 70 | 0.478 | 2 | 3 | 8 | 4 | 29 |
38_7SLZ_II2606171432409904120003a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CN1C1(c2ccccc2)CCOC1 | 38_7SLZ_II2606171432409904120003a_complex.pdb | 432.5 | 3.62 | 62.7 | 0.308 | 1 | 4 | 5 | 5 | 32 |
38_7SLZ_II2606171432409904120085a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CN1CCC(O)c1cccc(F)c1 | 38_7SLZ_II2606171432409904120085a_complex.pdb | 438.47 | 3.57 | 73.7 | 0.28 | 2 | 4 | 7 | 4 | 32 |
38_7SLZ_II2606171432409904120114a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CN1c1nc2ccc(CO)cc2o1 | 38_7SLZ_II2606171432409904120114a_complex.pdb | 433.44 | 3.14 | 99.7 | 0.208 | 2 | 6 | 5 | 5 | 32 |
38_7SLZ_II2606171432409904120182a | O=C1CNc2cc(N3C[C@H]([C@](O)(c4ccncc4)c4ccc(F)cc4)CC3=O)ccc2N1 | 38_7SLZ_II2606171432409904120182a_complex.pdb | 432.46 | 2.87 | 94.6 | 0.208 | 3 | 5 | 4 | 5 | 32 |
38_7SLZ_II2606171432409904120233a | O=C(NCCON1C[C@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CC1=O)c1cc[nH]n1 | 38_7SLZ_II2606171432409904120233a_complex.pdb | 439.45 | 1.39 | 120.4 | 0.273 | 3 | 6 | 8 | 4 | 32 |
38_7SLZ_II2606171432409904120248a | Cc1cnc(C2C[NH+](N3C[C@H]([C@](O)(c4ccncc4)c4ccc(F)cc4)CC3=O)C2)nc1 | 38_7SLZ_II2606171432409904120248a_complex.pdb | 434.5 | 1 | 83.6 | 0.333 | 2 | 5 | 5 | 5 | 32 |
38_7SLZ_II2606171432409904120334a | O=C1C(N2C[C@H]([C@](O)(c3ccncc3)c3ccc(F)cc3)CC2=O)CCN1CC1CC1 | 38_7SLZ_II2606171432409904120334a_complex.pdb | 423.49 | 2.32 | 73.7 | 0.458 | 1 | 4 | 6 | 5 | 31 |
38_7SLZ_II2606171432409904120362a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CN1C1CCc2[nH]ccc2C1 | 38_7SLZ_II2606171432409904120362a_complex.pdb | 405.47 | 3.19 | 69.2 | 0.333 | 2 | 3 | 4 | 5 | 30 |
38_7SLZ_II2606171432409904120383b | [NH3+]CCc1cc(N2C[C@H]([C@](O)(c3ccncc3)c3ccc(F)cc3)CC2=O)ccn1 | 38_7SLZ_II2606171432409904120383b_complex.pdb | 407.47 | 1.69 | 94 | 0.261 | 2 | 4 | 6 | 4 | 30 |
38_7SLZ_II2606171432409904120385a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CN1c1csc(N2CCCC2)n1 | 38_7SLZ_II2606171432409904120385a_complex.pdb | 438.53 | 3.57 | 69.6 | 0.348 | 1 | 6 | 5 | 5 | 31 |
38_7SLZ_II2606171432409904120406a | CC([NH3+])COc1ccccc1N1C[C@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CC1=O | 38_7SLZ_II2606171432409904120406a_complex.pdb | 436.51 | 2.52 | 90.3 | 0.28 | 2 | 4 | 7 | 4 | 32 |
38_7SLZ_II2606171432409904120429a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CN1[NH2+]Cc1ccc([O-])c(Cl)c1 | 38_7SLZ_II2606171432409904120429a_complex.pdb | 441.89 | 1.71 | 93.1 | 0.217 | 2 | 4 | 6 | 4 | 31 |
38_7SLZ_II2606171432409904120458a | CN(C)c1ncc(N2C[C@H]([C@](O)(c3ccncc3)c3ccc(F)cc3)CC2=O)cn1 | 38_7SLZ_II2606171432409904120458a_complex.pdb | 407.45 | 2.37 | 82.5 | 0.273 | 1 | 6 | 5 | 4 | 30 |
38_7SLZ_II2606171432409904120458b | CN(C)c1ncc(N2C[C@H]([C@](O)(c3ccncc3)c3ccc(F)cc3)CC2=O)cn1 | 38_7SLZ_II2606171432409904120458b_complex.pdb | 407.45 | 2.37 | 82.5 | 0.273 | 1 | 6 | 5 | 4 | 30 |
38_7SLZ_II2606171432409904120520a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CN1C1CC(c2cc[nH]n2)C1 | 38_7SLZ_II2606171432409904120520a_complex.pdb | 406.46 | 2.97 | 82.1 | 0.348 | 2 | 4 | 5 | 5 | 30 |
38_7SLZ_II2606171432409904120635c | Cc1ncc(C[NH3+])c(CN2C[C@H]([C@](O)(c3ccncc3)c3ccc(F)cc3)CC2=O)c1N | 38_7SLZ_II2606171432409904120635c_complex.pdb | 436.51 | 1.53 | 120 | 0.292 | 3 | 5 | 6 | 4 | 32 |
38_7SLZ_II2606171432409904120718a | C[NH2+]C12CCC(N3C[C@H]([C@](O)(c4ccncc4)c4ccc(F)cc4)CC3=O)(CC1)CC2 | 38_7SLZ_II2606171432409904120718a_complex.pdb | 424.54 | 2.34 | 70 | 0.52 | 2 | 3 | 5 | 6 | 31 |
38_7SLZ_II2606171432409904120995a | Cc1c(N2C[C@H]([C@](O)(c3ccncc3)c3ccc(F)cc3)CC2=O)c(=O)[nH]c(=O)n1C | 38_7SLZ_II2606171432409904120995a_complex.pdb | 424.43 | 1.21 | 108.3 | 0.273 | 2 | 6 | 4 | 4 | 31 |
38_7SLZ_II2606171432409904121046c | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CN1c1c[nH]c2ccc(CO)cc12 | 38_7SLZ_II2606171432409904121046c_complex.pdb | 431.47 | 3.48 | 89.5 | 0.2 | 3 | 4 | 5 | 5 | 32 |
38_7SLZ_II2606171432409904121118a | CC1CCc2nc(N3C[C@H]([C@](O)(c4ccncc4)c4ccc(F)cc4)CC3=O)cn2C1 | 38_7SLZ_II2606171432409904121118a_complex.pdb | 420.49 | 3.29 | 71.2 | 0.375 | 1 | 5 | 4 | 5 | 31 |
38_7SLZ_II2606171432409904121121a | O=C1C[C@@H]([C@](O)(c2ccncc2)c2ccc(F)cc2)CN1[NH2+]CC1CCOC2(CCC2)C1 | 38_7SLZ_II2606171432409904121121a_complex.pdb | 440.54 | 2.13 | 79.3 | 0.52 | 2 | 4 | 6 | 5 | 32 |
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