PDBID stringlengths 4 4 | Resolution stringlengths 1 13 | Year int64 1.98k 2.02k | Ligand Name stringlengths 1 7 | Ligand Chain stringclasses 53
values | Ligand Residue Number stringlengths 1 9 | Binding Affinity Measurement stringclasses 4
values | Binding Affinity Sign stringclasses 6
values | Binding Affinity Value float64 0 500M | Binding Affinity Unit stringclasses 6
values | Log Binding Affinity float64 -14 2.97 ⌀ | Binding Affinity Source stringclasses 3
values | Binding Affinity Annotation stringlengths 6 72 | Protein UniProtID stringlengths 6 55 ⌀ | Protein UniProtName stringlengths 2 575 ⌀ | Ligand SMILES stringlengths 4 352 | Ligand MW float64 44 1.82k | Ligand LogP float64 -23.01 13.7 | Ligand TPSA float64 0 786 | Ligand NumRotBond int64 0 59 | Ligand NumHeavyAtoms int64 3 120 | Ligand NumHDon int64 0 30 | Ligand NumHAcc int64 0 56 | Ligand QED float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5q0t | 2.14 | 2,017 | 9LM | A | 501 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | Q96RI1 | Bile acid receptor | CC(C)NC(=O)n1c(-c2ccccc2)cc2c1CN(S(=O)(=O)c1cccs1)CC2 | 429.567 | 3.9297 | 71.41 | 4 | 29 | 1 | 5 | 0.683071 |
5q0u | 1.9 | 2,017 | 9LP | A | 501 | ic50 | = | 175 | nM | -6.756962 | BindingDB | IC50=175nM | Q96RI1 | Bile acid receptor | O=C(N[C@H]1CC[C@H](OS(=O)(=O)[O-])CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21 | 581.061 | 5.6605 | 113.35 | 7 | 39 | 1 | 7 | 0.284869 |
5q0u | 1.9 | 2,017 | 9LP | C | 501 | ic50 | = | 175 | nM | -6.756962 | BindingDB | IC50=175nM | Q96RI1 | Bile acid receptor | O=C(N[C@H]1CC[C@H](OS(=O)(=O)[O-])CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21 | 581.061 | 5.6605 | 113.35 | 7 | 39 | 1 | 7 | 0.284869 |
5q0v | 1.87 | 2,017 | 9LS | A | 501 | ic50 | = | 20.5 | nM | -7.688246 | BindingDB | IC50=20.500000nM | Q96RI1,Q96RI1 | Bile acid receptor,Bile acid receptor | O=C(Nc1ccccc1F)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21 | 497.948 | 7.5341 | 46.92 | 5 | 35 | 1 | 3 | 0.309479 |
5q0v | 1.87 | 2,017 | 9LS | C | 501 | ic50 | = | 20.5 | nM | -7.688246 | BindingDB | IC50=20.500000nM | Q96RI1,Q96RI1 | Bile acid receptor,Bile acid receptor | O=C(Nc1ccccc1F)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21 | 497.948 | 7.5341 | 46.92 | 5 | 35 | 1 | 3 | 0.309479 |
5q0w | 1.9 | 2,017 | 9LV | A | 501 | ic50 | = | 58 | nM | -7.236572 | BindingDB | IC50=58nM | Q96RI1 | Bile acid receptor | O=C([O-])c1ccc(CN2C(=O)C3(CCN(S(=O)(=O)c4ccccc4Cl)CC3)c3cc(Br)ccc32)cc1 | 588.887 | 3.7353 | 97.82 | 5 | 36 | 0 | 5 | 0.452471 |
5q0x | 2.26 | 2,017 | 643 | A | 501 | ic50 | = | 94 | nM | -7.026872 | BindingDB | IC50=94nM | Q96RI1 | Bile acid receptor | Cc1cc(OCc2c(-c3c(Cl)cncc3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)[O-])cn(C)c2c1 | 549.434 | 6.57642 | 93.21 | 7 | 38 | 0 | 7 | 0.227868 |
5q0y | 2.2 | 2,017 | 9LY | A | 501 | ic50 | = | 1,870 | nM | -5.728158 | BindingDB | IC50=1870nM | Q96RI1,Q96RI1 | Bile acid receptor,Bile acid receptor | O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(-n3cccn3)nc2)nc2cc(F)c(F)cc21 | 518.612 | 6.1325 | 77.63 | 6 | 38 | 1 | 6 | 0.333009 |
5q0y | 2.2 | 2,017 | 9LY | C | 501 | ic50 | = | 1,870 | nM | -5.728158 | BindingDB | IC50=1870nM | Q96RI1,Q96RI1 | Bile acid receptor,Bile acid receptor | O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(-n3cccn3)nc2)nc2cc(F)c(F)cc21 | 518.612 | 6.1325 | 77.63 | 6 | 38 | 1 | 6 | 0.333009 |
5q10 | 2.2 | 2,017 | 9M4 | A | 501 | ic50 | = | 6,280 | nM | -5.20204 | BindingDB | IC50=6280nM | Q96RI1,Q15788 | Bile acid receptor,COACTIVATOR PEPTIDE SRC-1 HD3 | CC(=O)Nc1cccc(N(C(=O)c2ccc(Cl)cc2)[C@H](C(=O)NC2CCCCC2)C2CCCCC2)c1 | 510.078 | 6.343 | 78.51 | 7 | 36 | 2 | 3 | 0.456559 |
5q11 | 2.2 | 2,017 | 9M7 | A | 501 | ic50 | = | 7,190 | nM | -5.143271 | BindingDB | IC50=7190nM | Q96RI1 | Bile acid receptor | Cc1onc(-c2ccc(Cl)cc2Cl)c1C(=O)N(C1CCCCC1)C1CCCCC1 | 435.395 | 7.06442 | 46.34 | 4 | 29 | 0 | 3 | 0.516292 |
5q12 | 2.0 | 2,017 | 9MA | A | 501 | ic50 | = | 4,640 | nM | -5.333482 | BindingDB | IC50=4640nM | Q96RI1 | Bile acid receptor | Cc1cccc(C)c1Nc1c(-c2c(F)cccc2F)nc2cccc(C)n12 | 363.411 | 5.94836 | 29.33 | 3 | 27 | 1 | 3 | 0.48738 |
5q13 | 1.9 | 2,017 | 9MD | A | 501 | ic50 | = | 91 | nM | -7.040959 | BindingDB | IC50=91nM | Q96RI1 | Bile acid receptor | O=C(NC1CCCCC1)[C@H]([C@@H]1CCCCO1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21 | 504.433 | 6.7083 | 56.15 | 5 | 34 | 1 | 4 | 0.420414 |
5q13 | 1.9 | 2,017 | 9MD | C | 501 | ic50 | = | 91 | nM | -7.040959 | BindingDB | IC50=91nM | Q96RI1,Q96RI1 | Bile acid receptor,Bile acid receptor | O=C(NC1CCCCC1)[C@H]([C@@H]1CCCCO1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21 | 504.433 | 6.7083 | 56.15 | 5 | 34 | 1 | 4 | 0.420414 |
5q14 | 1.85 | 2,017 | 9MM | A | 501 | ic50 | = | 21 | nM | -7.677781 | BindingDB | IC50=21nM | Q96RI1,Q96RI1 | Bile acid receptor,Bile acid receptor | O=C([O-])c1ccc(OC[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1 | 527.95 | 6.3379 | 67.18 | 7 | 37 | 0 | 5 | 0.281224 |
5q14 | 1.85 | 2,017 | 9MM | C | 501 | ic50 | = | 21 | nM | -7.677781 | BindingDB | IC50=21nM | Q96RI1,Q96RI1 | Bile acid receptor,Bile acid receptor | O=C([O-])c1ccc(OC[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1 | 527.95 | 6.3379 | 67.18 | 7 | 37 | 0 | 5 | 0.281224 |
5q15 | 1.9 | 2,017 | 9MP | A | 501 | ic50 | = | 8.9 | nM | -8.05061 | BindingDB | IC50=8.900000nM | Q96RI1 | Bile acid receptor | CO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1[C@H](C(=O)NC1CCCCC1)C1CCCCC1 | 495.614 | 6.6206 | 56.15 | 7 | 36 | 1 | 4 | 0.400734 |
5q15 | 1.9 | 2,017 | 9MP | C | 501 | ic50 | = | 8.9 | nM | -8.05061 | BindingDB | IC50=8.900000nM | Q96RI1 | Bile acid receptor | CO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1[C@H](C(=O)NC1CCCCC1)C1CCCCC1 | 495.614 | 6.6206 | 56.15 | 7 | 36 | 1 | 4 | 0.400734 |
5q16 | 2.0 | 2,017 | 9MS | A | 501 | ic50 | = | 13.5 | nM | -7.869666 | BindingDB | IC50=13.500000nM | Q96RI1 | Bile acid receptor | Cc1cc(Cl)ccc1OCc1nc2ccc(F)cc2n1[C@H](C(=O)NC1CCCCC1)C1CCCCC1 | 512.069 | 7.28652 | 56.15 | 7 | 36 | 1 | 4 | 0.362149 |
5q16 | 2.0 | 2,017 | 9MS | C | 501 | ic50 | = | 13.5 | nM | -7.869666 | BindingDB | IC50=13.500000nM | Q96RI1 | Bile acid receptor | Cc1cc(Cl)ccc1OCc1nc2ccc(F)cc2n1[C@H](C(=O)NC1CCCCC1)C1CCCCC1 | 512.069 | 7.28652 | 56.15 | 7 | 36 | 1 | 4 | 0.362149 |
5q17 | 2.1 | 2,017 | 9MV | A | 501 | ic50 | = | 5,640 | nM | -5.248721 | BindingDB | IC50=5640nM | Q96RI1 | Bile acid receptor | O=C([O-])c1ccc(CN2C(=O)C3(CCN(S(=O)(=O)c4cccs4)CC3)c3cc(Br)ccc32)cc1 | 560.471 | 3.1434 | 97.82 | 5 | 34 | 0 | 6 | 0.477904 |
5q18 | 1.9 | 2,017 | 9MY | A | 501 | ic50 | = | 67.5 | nM | -7.170696 | BindingDB | IC50=67.500000nM | Q96RI1 | Bile acid receptor | CO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1[C@H](C(=O)N[C@H]1CC[C@H](O)CC1)C1CCCCC1 | 511.613 | 5.5914 | 76.38 | 7 | 37 | 2 | 5 | 0.433568 |
5q18 | 1.9 | 2,017 | 9MY | C | 501 | ic50 | = | 67.5 | nM | -7.170696 | BindingDB | IC50=67.500000nM | Q96RI1 | Bile acid receptor | CO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1[C@H](C(=O)N[C@H]1CC[C@H](O)CC1)C1CCCCC1 | 511.613 | 5.5914 | 76.38 | 7 | 37 | 2 | 5 | 0.433568 |
5q19 | 1.98 | 2,017 | 9N1 | A | 500 | ic50 | = | 59.6 | nM | -7.224754 | BindingDB | IC50=59.600000nM | Q96RI1 | Bile acid receptor | COc1ccc(-c2nc3ccccc3n2[C@H](C(=O)NC2CCCCC2)C2CCCCC2)c(OC)c1 | 475.633 | 6.2908 | 65.38 | 7 | 35 | 1 | 5 | 0.436036 |
5q19 | 1.98 | 2,017 | 9N1 | C | 500 | ic50 | = | 59.6 | nM | -7.224754 | BindingDB | IC50=59.600000nM | Q96RI1 | Bile acid receptor | COc1ccc(-c2nc3ccccc3n2[C@H](C(=O)NC2CCCCC2)C2CCCCC2)c(OC)c1 | 475.633 | 6.2908 | 65.38 | 7 | 35 | 1 | 5 | 0.436036 |
5q1a | 2.0 | 2,017 | 9N4 | A | 501 | ic50 | = | 9.6 | nM | -8.017729 | BindingDB | IC50=9.600000nM | Q96RI1 | Bile acid receptor | COc1ccc(-c2nc3ccccc3n2[C@H](C(=O)Nc2c(C)cccc2C)C2CCCCC2)c(OC)c1 | 497.639 | 7.09744 | 65.38 | 7 | 37 | 1 | 5 | 0.295792 |
5q1a | 2.0 | 2,017 | 9N4 | C | 501 | ic50 | = | 9.6 | nM | -8.017729 | BindingDB | IC50=9.600000nM | Q96RI1 | Bile acid receptor | COc1ccc(-c2nc3ccccc3n2[C@H](C(=O)Nc2c(C)cccc2C)C2CCCCC2)c(OC)c1 | 497.639 | 7.09744 | 65.38 | 7 | 37 | 1 | 5 | 0.295792 |
5q1b | 2.3 | 2,017 | 9N7 | A | 501 | ic50 | = | 48.7 | nM | -7.312471 | BindingDB | IC50=48.700000nM | Q96RI1 | Bile acid receptor | O=C([O-])c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(-c4nccs4)cc3)nc3cc(F)c(F)cc32)cc1 | 571.629 | 6.2286 | 99.94 | 7 | 41 | 1 | 7 | 0.249744 |
5q1b | 2.3 | 2,017 | 9N7 | C | 501 | ic50 | = | 48.7 | nM | -7.312471 | BindingDB | IC50=48.700000nM | Q96RI1 | Bile acid receptor | O=C([O-])c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(-c4nccs4)cc3)nc3cc(F)c(F)cc32)cc1 | 571.629 | 6.2286 | 99.94 | 7 | 41 | 1 | 7 | 0.249744 |
5q1c | 2.3 | 2,017 | 9NA | A | 501 | ic50 | = | 8.4 | nM | -8.075721 | BindingDB | IC50=8.400000nM | Q96RI1 | Bile acid receptor | COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)N[C@H]2CC[C@H](O)CC2)C2CCCCC2)c(OC)n1 | 528.6 | 4.9348 | 98.5 | 7 | 38 | 2 | 7 | 0.451128 |
5q1c | 2.3 | 2,017 | 9NA | C | 501 | ic50 | = | 8.4 | nM | -8.075721 | BindingDB | IC50=8.400000nM | Q96RI1 | Bile acid receptor | COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)N[C@H]2CC[C@H](O)CC2)C2CCCCC2)c(OC)n1 | 528.6 | 4.9348 | 98.5 | 7 | 38 | 2 | 7 | 0.451128 |
5q1d | 1.89 | 2,017 | 9ND | A | 501 | ic50 | = | 760 | nM | -6.119186 | BindingDB | IC50=760nM | Q96RI1 | Bile acid receptor | O=C(Nc1ccccc1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21 | 479.958 | 7.395 | 46.92 | 5 | 34 | 1 | 3 | 0.324004 |
5q1d | 1.89 | 2,017 | 9ND | C | 501 | ic50 | = | 760 | nM | -6.119186 | BindingDB | IC50=760nM | Q96RI1 | Bile acid receptor | O=C(Nc1ccccc1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21 | 479.958 | 7.395 | 46.92 | 5 | 34 | 1 | 3 | 0.324004 |
5q1f | 2.3 | 2,017 | 9NJ | A | 501 | ic50 | = | 72.5 | nM | -7.139662 | BindingDB | IC50=72.500000nM | Q96RI1 | Bile acid receptor | COc1ccc(-c2nc3cc(F)ccc3n2[C@H](C(=O)N[C@H]2CC[C@H](C(=O)[O-])CC2)C2CCCCC2)c(OC)n1 | 537.612 | 3.8009 | 118.4 | 8 | 39 | 1 | 8 | 0.464317 |
5q1f | 2.3 | 2,017 | 9NJ | C | 501 | ic50 | = | 72.5 | nM | -7.139662 | BindingDB | IC50=72.500000nM | Q96RI1 | Bile acid receptor | COc1ccc(-c2nc3cc(F)ccc3n2[C@H](C(=O)N[C@H]2CC[C@H](C(=O)[O-])CC2)C2CCCCC2)c(OC)n1 | 537.612 | 3.8009 | 118.4 | 8 | 39 | 1 | 8 | 0.464317 |
5q1g | 2.0 | 2,017 | 9NM | A | 501 | ic50 | = | 263,000 | nM | -3.580044 | BindingDB | IC50=263000nM | Q96RI1 | Bile acid receptor | O=C(/C=C/c1ccc(F)cc1)N(C(=O)NC1CCCCC1)C1CCCCC1 | 372.484 | 5.0425 | 49.41 | 4 | 27 | 1 | 2 | 0.752666 |
5q1h | 2.2 | 2,017 | 9NP | A | 500 | ic50 | = | 6,250 | nM | -5.20412 | BindingDB | IC50=6250nM | Q96RI1,Q96RI1 | Bile acid receptor,Bile acid receptor | O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(-c3nnn[nH]3)cc2)nc2ccccc21 | 483.62 | 5.4537 | 101.38 | 6 | 36 | 2 | 6 | 0.3795 |
5q1h | 2.2 | 2,017 | 9NP | C | 500 | ic50 | = | 6,250 | nM | -5.20412 | BindingDB | IC50=6250nM | Q96RI1 | Bile acid receptor | O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(-c3nnn[nH]3)cc2)nc2ccccc21 | 483.62 | 5.4537 | 101.38 | 6 | 36 | 2 | 6 | 0.3795 |
5q1h | 2.2 | 2,017 | 9NP | E | 500 | ic50 | = | 6,250 | nM | -5.20412 | BindingDB | IC50=6250nM | Q96RI1 | Bile acid receptor | O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(-c3nnn[nH]3)cc2)nc2ccccc21 | 483.62 | 5.4537 | 101.38 | 6 | 36 | 2 | 6 | 0.3795 |
5q1h | 2.2 | 2,017 | 9NP | G | 500 | ic50 | = | 6,250 | nM | -5.20412 | BindingDB | IC50=6250nM | Q96RI1,Q96RI1 | Bile acid receptor,Bile acid receptor | O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(-c3nnn[nH]3)cc2)nc2ccccc21 | 483.62 | 5.4537 | 101.38 | 6 | 36 | 2 | 6 | 0.3795 |
5q1i | 1.95 | 2,017 | 9O1 | A | 501 | ic50 | = | 570 | nM | -6.244125 | BindingDB | IC50=570nM | Q96RI1 | Bile acid receptor | CC(C)c1onc(-c2ccccc2Cl)c1C(=O)N[C@H](C)c1ccc2ccccc2c1 | 418.924 | 6.7626 | 55.13 | 5 | 30 | 1 | 3 | 0.389048 |
5qa4 | 1.95 | 2,018 | TI7 | A | 301 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | Cc1ccccc1-c1cccc(C(=O)[O-])c1 | 211.24 | 2.02552 | 40.13 | 2 | 16 | 0 | 2 | 0.76206 |
5qa4 | 1.95 | 2,018 | TI7 | B | 301 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | Cc1ccccc1-c1cccc(C(=O)[O-])c1 | 211.24 | 2.02552 | 40.13 | 2 | 16 | 0 | 2 | 0.76206 |
5qa4 | 1.95 | 2,018 | TI7 | C | 301 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | Q6XEC0 | Beta-lactamase | Cc1ccccc1-c1cccc(C(=O)[O-])c1 | 211.24 | 2.02552 | 40.13 | 2 | 16 | 0 | 2 | 0.76206 |
5qa4 | 1.95 | 2,018 | TI7 | D | 301 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | Q6XEC0 | Beta-lactamase | Cc1ccccc1-c1cccc(C(=O)[O-])c1 | 211.24 | 2.02552 | 40.13 | 2 | 16 | 0 | 2 | 0.76206 |
5qa5 | 1.95 | 2,018 | L5D | A | 301 | kd | = | 300 | uM | -3.522879 | MOAD | Kd=300.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | Cc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 211.24 | 2.02552 | 40.13 | 2 | 16 | 0 | 2 | 0.76206 |
5qa5 | 1.95 | 2,018 | L5D | B | 301 | kd | = | 300 | uM | -3.522879 | MOAD | Kd=300.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | Cc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 211.24 | 2.02552 | 40.13 | 2 | 16 | 0 | 2 | 0.76206 |
5qa5 | 1.95 | 2,018 | L5D | C | 301 | kd | = | 300 | uM | -3.522879 | MOAD | Kd=300.0uM | Q6XEC0 | Beta-lactamase | Cc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 211.24 | 2.02552 | 40.13 | 2 | 16 | 0 | 2 | 0.76206 |
5qa5 | 1.95 | 2,018 | L5D | D | 301 | kd | = | 300 | uM | -3.522879 | MOAD | Kd=300.0uM | Q6XEC0 | Beta-lactamase | Cc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 211.24 | 2.02552 | 40.13 | 2 | 16 | 0 | 2 | 0.76206 |
5qa6 | 1.95 | 2,018 | AUV | A | 301 | kd | = | 175 | uM | -3.756962 | MOAD | Kd=175.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2ccccc2O)c1 | 213.212 | 1.4227 | 60.36 | 2 | 16 | 1 | 3 | 0.820255 |
5qa6 | 1.95 | 2,018 | AUV | B | 301 | kd | = | 175 | uM | -3.756962 | MOAD | Kd=175.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2ccccc2O)c1 | 213.212 | 1.4227 | 60.36 | 2 | 16 | 1 | 3 | 0.820255 |
5qa6 | 1.95 | 2,018 | AUV | C | 301 | kd | = | 175 | uM | -3.756962 | MOAD | Kd=175.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccccc2O)c1 | 213.212 | 1.4227 | 60.36 | 2 | 16 | 1 | 3 | 0.820255 |
5qa6 | 1.95 | 2,018 | AUV | D | 301 | kd | = | 175 | uM | -3.756962 | MOAD | Kd=175.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccccc2O)c1 | 213.212 | 1.4227 | 60.36 | 2 | 16 | 1 | 3 | 0.820255 |
5qa7 | 1.82 | 2,018 | IQQ | A | 301 | kd | = | 110 | uM | -3.958607 | MOAD | Kd=110.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2cccc(O)c2)c1 | 213.212 | 1.4227 | 60.36 | 2 | 16 | 1 | 3 | 0.820255 |
5qa7 | 1.82 | 2,018 | IQQ | B | 301 | kd | = | 110 | uM | -3.958607 | MOAD | Kd=110.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2cccc(O)c2)c1 | 213.212 | 1.4227 | 60.36 | 2 | 16 | 1 | 3 | 0.820255 |
5qa7 | 1.82 | 2,018 | IQQ | C | 301 | kd | = | 110 | uM | -3.958607 | MOAD | Kd=110.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2cccc(O)c2)c1 | 213.212 | 1.4227 | 60.36 | 2 | 16 | 1 | 3 | 0.820255 |
5qa7 | 1.82 | 2,018 | IQQ | D | 301 | kd | = | 110 | uM | -3.958607 | MOAD | Kd=110.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2cccc(O)c2)c1 | 213.212 | 1.4227 | 60.36 | 2 | 16 | 1 | 3 | 0.820255 |
5qa8 | 2.5 | 2,018 | JSX | A | 301 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccc(O)cc2)c1 | 213.212 | 1.4227 | 60.36 | 2 | 16 | 1 | 3 | 0.820255 |
5qa8 | 2.5 | 2,018 | JSX | C | 301 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccc(O)cc2)c1 | 213.212 | 1.4227 | 60.36 | 2 | 16 | 1 | 3 | 0.820255 |
5qa8 | 2.5 | 2,018 | JSX | D | 301 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccc(O)cc2)c1 | 213.212 | 1.4227 | 60.36 | 2 | 16 | 1 | 3 | 0.820255 |
5qa9 | 1.9 | 2,018 | QKU | A | 301 | kd | = | 230 | uM | -3.638272 | MOAD | Kd=230.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2cccc(CO)c2)c1 | 227.239 | 1.2094 | 60.36 | 3 | 17 | 1 | 3 | 0.856884 |
5qa9 | 1.9 | 2,018 | QKU | B | 301 | kd | = | 230 | uM | -3.638272 | MOAD | Kd=230.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2cccc(CO)c2)c1 | 227.239 | 1.2094 | 60.36 | 3 | 17 | 1 | 3 | 0.856884 |
5qa9 | 1.9 | 2,018 | QKU | C | 301 | kd | = | 230 | uM | -3.638272 | MOAD | Kd=230.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2cccc(CO)c2)c1 | 227.239 | 1.2094 | 60.36 | 3 | 17 | 1 | 3 | 0.856884 |
5qaa | 1.95 | 2,018 | EAJ | A | 301 | kd | = | 123 | uM | -3.910095 | MOAD | Kd=123.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | COc1ccccc1-c1cccc(C(=O)[O-])c1 | 227.239 | 1.7257 | 49.36 | 3 | 17 | 0 | 3 | 0.80183 |
5qaa | 1.95 | 2,018 | EAJ | B | 301 | kd | = | 123 | uM | -3.910095 | MOAD | Kd=123.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | COc1ccccc1-c1cccc(C(=O)[O-])c1 | 227.239 | 1.7257 | 49.36 | 3 | 17 | 0 | 3 | 0.80183 |
5qaa | 1.95 | 2,018 | EAJ | C | 301 | kd | = | 123 | uM | -3.910095 | MOAD | Kd=123.0uM | Q6XEC0 | Beta-lactamase | COc1ccccc1-c1cccc(C(=O)[O-])c1 | 227.239 | 1.7257 | 49.36 | 3 | 17 | 0 | 3 | 0.80183 |
5qaa | 1.95 | 2,018 | EAJ | D | 301 | kd | = | 123 | uM | -3.910095 | MOAD | Kd=123.0uM | Q6XEC0 | Beta-lactamase | COc1ccccc1-c1cccc(C(=O)[O-])c1 | 227.239 | 1.7257 | 49.36 | 3 | 17 | 0 | 3 | 0.80183 |
5qab | 2.15 | 2,018 | XEV | A | 301 | kd | = | 226 | uM | -3.645892 | MOAD | Kd=226.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | COc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 227.239 | 1.7257 | 49.36 | 3 | 17 | 0 | 3 | 0.80183 |
5qab | 2.15 | 2,018 | XEV | B | 301 | kd | = | 226 | uM | -3.645892 | MOAD | Kd=226.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | COc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 227.239 | 1.7257 | 49.36 | 3 | 17 | 0 | 3 | 0.80183 |
5qab | 2.15 | 2,018 | XEV | D | 301 | kd | = | 226 | uM | -3.645892 | MOAD | Kd=226.0uM | Q6XEC0 | Beta-lactamase | COc1cccc(-c2cccc(C(=O)[O-])c2)c1 | 227.239 | 1.7257 | 49.36 | 3 | 17 | 0 | 3 | 0.80183 |
5qac | 2.0 | 2,018 | U4J | A | 301 | kd | = | 250 | uM | -3.60206 | MOAD | Kd=250.0uM | Q6XEC0 | Beta-lactamase | COc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 227.239 | 1.7257 | 49.36 | 3 | 17 | 0 | 3 | 0.80183 |
5qac | 2.0 | 2,018 | U4J | B | 301 | kd | = | 250 | uM | -3.60206 | MOAD | Kd=250.0uM | Q6XEC0 | Beta-lactamase | COc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 227.239 | 1.7257 | 49.36 | 3 | 17 | 0 | 3 | 0.80183 |
5qac | 2.0 | 2,018 | U4J | C | 301 | kd | = | 250 | uM | -3.60206 | MOAD | Kd=250.0uM | Q6XEC0 | Beta-lactamase | COc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 227.239 | 1.7257 | 49.36 | 3 | 17 | 0 | 3 | 0.80183 |
5qac | 2.0 | 2,018 | U4J | D | 301 | kd | = | 250 | uM | -3.60206 | MOAD | Kd=250.0uM | Q6XEC0 | Beta-lactamase | COc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 227.239 | 1.7257 | 49.36 | 3 | 17 | 0 | 3 | 0.80183 |
5qad | 1.75 | 2,018 | WVV | A | 301 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2ccccc2F)c1 | 215.203 | 1.8562 | 40.13 | 2 | 16 | 0 | 2 | 0.766605 |
5qad | 1.75 | 2,018 | WVV | B | 301 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2ccccc2F)c1 | 215.203 | 1.8562 | 40.13 | 2 | 16 | 0 | 2 | 0.766605 |
5qad | 1.75 | 2,018 | WVV | C | 301 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccccc2F)c1 | 215.203 | 1.8562 | 40.13 | 2 | 16 | 0 | 2 | 0.766605 |
5qad | 1.75 | 2,018 | WVV | D | 301 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccccc2F)c1 | 215.203 | 1.8562 | 40.13 | 2 | 16 | 0 | 2 | 0.766605 |
5qae | 2.1 | 2,018 | Q4G | A | 301 | kd | = | 240 | uM | -3.619789 | MOAD | Kd=240.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2cccc(F)c2)c1 | 215.203 | 1.8562 | 40.13 | 2 | 16 | 0 | 2 | 0.766605 |
5qae | 2.1 | 2,018 | Q4G | B | 301 | kd | = | 240 | uM | -3.619789 | MOAD | Kd=240.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | O=C([O-])c1cccc(-c2cccc(F)c2)c1 | 215.203 | 1.8562 | 40.13 | 2 | 16 | 0 | 2 | 0.766605 |
5qae | 2.1 | 2,018 | Q4G | C | 301 | kd | = | 240 | uM | -3.619789 | MOAD | Kd=240.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2cccc(F)c2)c1 | 215.203 | 1.8562 | 40.13 | 2 | 16 | 0 | 2 | 0.766605 |
5qae | 2.1 | 2,018 | Q4G | D | 301 | kd | = | 240 | uM | -3.619789 | MOAD | Kd=240.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2cccc(F)c2)c1 | 215.203 | 1.8562 | 40.13 | 2 | 16 | 0 | 2 | 0.766605 |
5qaf | 2.15 | 2,018 | S1D | A | 301 | kd | = | 312 | uM | -3.505845 | MOAD | Kd=312.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccc(F)cc2)c1 | 215.203 | 1.8562 | 40.13 | 2 | 16 | 0 | 2 | 0.766605 |
5qaf | 2.15 | 2,018 | S1D | B | 301 | kd | = | 312 | uM | -3.505845 | MOAD | Kd=312.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccc(F)cc2)c1 | 215.203 | 1.8562 | 40.13 | 2 | 16 | 0 | 2 | 0.766605 |
5qaf | 2.15 | 2,018 | S1D | D | 301 | kd | = | 312 | uM | -3.505845 | MOAD | Kd=312.0uM | Q6XEC0 | Beta-lactamase | O=C([O-])c1cccc(-c2ccc(F)cc2)c1 | 215.203 | 1.8562 | 40.13 | 2 | 16 | 0 | 2 | 0.766605 |
5qag | 2.3 | 2,018 | Q2R | A | 301 | kd | = | 200 | uM | -3.69897 | MOAD | Kd=200.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | COC(=O)c1ccccc1-c1cccc(C(=O)[O-])c1 | 255.249 | 1.5037 | 66.43 | 3 | 19 | 0 | 4 | 0.779466 |
5qag | 2.3 | 2,018 | Q2R | B | 301 | kd | = | 200 | uM | -3.69897 | MOAD | Kd=200.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | COC(=O)c1ccccc1-c1cccc(C(=O)[O-])c1 | 255.249 | 1.5037 | 66.43 | 3 | 19 | 0 | 4 | 0.779466 |
5qag | 2.3 | 2,018 | Q2R | C | 301 | kd | = | 200 | uM | -3.69897 | MOAD | Kd=200.0uM | Q6XEC0 | Beta-lactamase | COC(=O)c1ccccc1-c1cccc(C(=O)[O-])c1 | 255.249 | 1.5037 | 66.43 | 3 | 19 | 0 | 4 | 0.779466 |
5qag | 2.3 | 2,018 | Q2R | D | 301 | kd | = | 200 | uM | -3.69897 | MOAD | Kd=200.0uM | Q6XEC0 | Beta-lactamase | COC(=O)c1ccccc1-c1cccc(C(=O)[O-])c1 | 255.249 | 1.5037 | 66.43 | 3 | 19 | 0 | 4 | 0.779466 |
5qah | 1.95 | 2,018 | EFX | A | 301 | kd | = | 144 | uM | -3.841638 | MOAD | Kd=144.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | COC(=O)c1cccc(-c2cccc(C(=O)[O-])c2)c1 | 255.249 | 1.5037 | 66.43 | 3 | 19 | 0 | 4 | 0.779466 |
5qah | 1.95 | 2,018 | EFX | B | 301 | kd | = | 144 | uM | -3.841638 | MOAD | Kd=144.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | COC(=O)c1cccc(-c2cccc(C(=O)[O-])c2)c1 | 255.249 | 1.5037 | 66.43 | 3 | 19 | 0 | 4 | 0.779466 |
5qah | 1.95 | 2,018 | EFX | C | 301 | kd | = | 144 | uM | -3.841638 | MOAD | Kd=144.0uM | Q6XEC0 | Beta-lactamase | COC(=O)c1cccc(-c2cccc(C(=O)[O-])c2)c1 | 255.249 | 1.5037 | 66.43 | 3 | 19 | 0 | 4 | 0.779466 |
5qah | 1.95 | 2,018 | EFX | D | 301 | kd | = | 144 | uM | -3.841638 | MOAD | Kd=144.0uM | Q6XEC0 | Beta-lactamase | COC(=O)c1cccc(-c2cccc(C(=O)[O-])c2)c1 | 255.249 | 1.5037 | 66.43 | 3 | 19 | 0 | 4 | 0.779466 |
5qai | 1.9 | 2,018 | VM7 | A | 301 | kd | = | 150 | uM | -3.823909 | MOAD | Kd=150.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CS(=O)(=O)c1cccc(-c2cccc(C(=O)[O-])c2)c1 | 275.305 | 1.1206 | 74.27 | 3 | 19 | 0 | 4 | 0.840967 |
5qai | 1.9 | 2,018 | VM7 | C | 301 | kd | = | 150 | uM | -3.823909 | MOAD | Kd=150.0uM | Q6XEC0 | Beta-lactamase | CS(=O)(=O)c1cccc(-c2cccc(C(=O)[O-])c2)c1 | 275.305 | 1.1206 | 74.27 | 3 | 19 | 0 | 4 | 0.840967 |
5qaj | 2.0 | 2,018 | VBC | A | 301 | kd | = | 330 | uM | -3.481486 | MOAD | Kd=330.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | Nc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 212.228 | 1.2993 | 66.15 | 2 | 16 | 1 | 3 | 0.762805 |
5qaj | 2.0 | 2,018 | VBC | B | 301 | kd | = | 330 | uM | -3.481486 | MOAD | Kd=330.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | Nc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 212.228 | 1.2993 | 66.15 | 2 | 16 | 1 | 3 | 0.762805 |
5qaj | 2.0 | 2,018 | VBC | C | 302 | kd | = | 330 | uM | -3.481486 | MOAD | Kd=330.0uM | Q6XEC0 | Beta-lactamase | Nc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 212.228 | 1.2993 | 66.15 | 2 | 16 | 1 | 3 | 0.762805 |
5qaj | 2.0 | 2,018 | VBC | D | 301 | kd | = | 330 | uM | -3.481486 | MOAD | Kd=330.0uM | Q6XEC0 | Beta-lactamase | Nc1ccc(-c2cccc(C(=O)[O-])c2)cc1 | 212.228 | 1.2993 | 66.15 | 2 | 16 | 1 | 3 | 0.762805 |
5qak | 1.9 | 2,018 | AV4 | A | 301 | kd | = | 220 | uM | -3.657577 | MOAD | Kd=220.0uM | Q6XEC0,Q6XEC0 | Beta-lactamase,Beta-lactamase | CN(C)c1cccc(-c2cccc(C(=O)[O-])c2)c1 | 240.282 | 1.7831 | 43.37 | 3 | 18 | 0 | 3 | 0.821038 |
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