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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5tqf | 1.85 | 2,017 | 7KR | H | 301 | ki | < | 5 | nM | -8.30103 | MOAD | Ki<5.0nM | P08709,P08709 | Factor VIIa (Heavy Chain),Factor VIIa (Light Chain) | CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cccc(c2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O | 569.687 | 4.4496 | 134.49 | 4 | 41 | 3 | 7 | 0.330558 |
5tqg | 1.9 | 2,017 | 7KS | H | 301 | ki | = | 0.24 | nM | -9.619789 | MOAD | Ki=0.24nM | P08709,P08709 | Factor VIIa (Heavy Chain),Factor VIIa (Light Chain) | C[C@@H]1CC(=O)Nc2ccc(S(=O)(=O)C3CC3)c(c2)CN(C)C(=O)[C@H](Nc2ccc3c(N)ncc(F)c3c2)c2ccc(OCC(F)F)c1c2 | 681.737 | 5.7936 | 143.72 | 7 | 48 | 3 | 8 | 0.222428 |
5tqh | 2.2 | 2,017 | 7J2 | A | 502 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)ccc1F | 436.491 | 4.53542 | 93.13 | 6 | 32 | 1 | 7 | 0.606473 |
5tqh | 2.2 | 2,017 | 7J2 | B | 501 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)ccc1F | 436.491 | 4.53542 | 93.13 | 6 | 32 | 1 | 7 | 0.606473 |
5tqh | 2.2 | 2,017 | 7J2 | C | 501 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)ccc1F | 436.491 | 4.53542 | 93.13 | 6 | 32 | 1 | 7 | 0.606473 |
5tqh | 2.2 | 2,017 | 7J2 | D | 501 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)ccc1F | 436.491 | 4.53542 | 93.13 | 6 | 32 | 1 | 7 | 0.606473 |
5tr6 | 1.93 | 2,016 | 7KG | A | 701 | ic50 | = | 3.2 | nM | -8.49485 | MOAD | ic50=3.2nM | P43405 | Tyrosine-protein kinase SYK | Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3[NH3+])c(F)c3c2C(=O)NC3)cn1 | 345.402 | 0.8296 | 99.48 | 3 | 25 | 3 | 5 | 0.767081 |
5trf | 2.1 | 2,016 | 7HC | A | 201 | ki | = | 0.88 | nM | -9.055517 | MOAD | Ki=0.88nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 | 563.521 | 4.2763 | 95.04 | 4 | 38 | 4 | 3 | 0.447659 |
5trf | 2.1 | 2,016 | 7HC | B | 201 | ki | = | 0.88 | nM | -9.055517 | MOAD | Ki=0.88nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 | 563.521 | 4.2763 | 95.04 | 4 | 38 | 4 | 3 | 0.447659 |
5trf | 2.1 | 2,016 | 7HC | C | 201 | ki | = | 0.88 | nM | -9.055517 | MOAD | Ki=0.88nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 | 563.521 | 4.2763 | 95.04 | 4 | 38 | 4 | 3 | 0.447659 |
5trf | 2.1 | 2,016 | 7HC | D | 201 | ki | = | 0.88 | nM | -9.055517 | MOAD | Ki=0.88nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 | 563.521 | 4.2763 | 95.04 | 4 | 38 | 4 | 3 | 0.447659 |
5trf | 2.1 | 2,016 | 7HC | E | 201 | ki | = | 0.88 | nM | -9.055517 | MOAD | Ki=0.88nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 | 563.521 | 4.2763 | 95.04 | 4 | 38 | 4 | 3 | 0.447659 |
5tt3 | 2.2 | 2,017 | EZL | A | 303 | ki | = | 193 | nM | -6.714443 | MOAD | Ki=193.0nM | A0A0M3KL20,A0A0M3KL20 | Alpha-carbonic anhydrase,Alpha-carbonic anhydrase | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 258.324 | 1.3424 | 82.28 | 3 | 16 | 1 | 5 | 0.900283 |
5tt3 | 2.2 | 2,017 | EZL | B | 303 | ki | = | 193 | nM | -6.714443 | MOAD | Ki=193.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 258.324 | 1.3424 | 82.28 | 3 | 16 | 1 | 5 | 0.900283 |
5tt3 | 2.2 | 2,017 | EZL | C | 303 | ki | = | 193 | nM | -6.714443 | MOAD | Ki=193.0nM | A0A0M3KL20,A0A0M3KL20 | Alpha-carbonic anhydrase,Alpha-carbonic anhydrase | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 258.324 | 1.3424 | 82.28 | 3 | 16 | 1 | 5 | 0.900283 |
5tt3 | 2.2 | 2,017 | EZL | E | 303 | ki | = | 193 | nM | -6.714443 | MOAD | Ki=193.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 258.324 | 1.3424 | 82.28 | 3 | 16 | 1 | 5 | 0.900283 |
5tt3 | 2.2 | 2,017 | EZL | F | 302 | ki | = | 193 | nM | -6.714443 | MOAD | Ki=193.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 258.324 | 1.3424 | 82.28 | 3 | 16 | 1 | 5 | 0.900283 |
5tt3 | 2.2 | 2,017 | EZL | G | 303 | ki | = | 193 | nM | -6.714443 | MOAD | Ki=193.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 258.324 | 1.3424 | 82.28 | 3 | 16 | 1 | 5 | 0.900283 |
5tt3 | 2.2 | 2,017 | EZL | H | 303 | ki | = | 193 | nM | -6.714443 | MOAD | Ki=193.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 258.324 | 1.3424 | 82.28 | 3 | 16 | 1 | 5 | 0.900283 |
5tt7 | 1.77 | 2,016 | 7KF | A | 901 | ic50 | = | 13 | nM | -7.886057 | MOAD | ic50=13.0nM | P43405 | Tyrosine-protein kinase SYK | Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3[NH3+])nc3c2C(=O)NC3)c1 | 353.45 | 1.73702 | 106.58 | 4 | 26 | 4 | 5 | 0.669751 |
5tt8 | 2.4 | 2,017 | D8W | A | 303 | ki | = | 315 | nM | -6.501689 | MOAD | Ki=315.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1 | 320.377 | -0.0137 | 132.11 | 4 | 19 | 2 | 7 | 0.813675 |
5tt8 | 2.4 | 2,017 | D8W | B | 303 | ki | = | 315 | nM | -6.501689 | MOAD | Ki=315.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1 | 320.377 | -0.0137 | 132.11 | 4 | 19 | 2 | 7 | 0.813675 |
5tt8 | 2.4 | 2,017 | D8W | C | 303 | ki | = | 315 | nM | -6.501689 | MOAD | Ki=315.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1 | 320.377 | -0.0137 | 132.11 | 4 | 19 | 2 | 7 | 0.813675 |
5tt8 | 2.4 | 2,017 | D8W | D | 302 | ki | = | 315 | nM | -6.501689 | MOAD | Ki=315.0nM | A0A0M3KL20,A0A0M3KL20 | Alpha-carbonic anhydrase,Alpha-carbonic anhydrase | NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1 | 320.377 | -0.0137 | 132.11 | 4 | 19 | 2 | 7 | 0.813675 |
5tt8 | 2.4 | 2,017 | D8W | E | 303 | ki | = | 315 | nM | -6.501689 | MOAD | Ki=315.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1 | 320.377 | -0.0137 | 132.11 | 4 | 19 | 2 | 7 | 0.813675 |
5tt8 | 2.4 | 2,017 | D8W | G | 302 | ki | = | 315 | nM | -6.501689 | MOAD | Ki=315.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1 | 320.377 | -0.0137 | 132.11 | 4 | 19 | 2 | 7 | 0.813675 |
5tt8 | 2.4 | 2,017 | D8W | H | 302 | ki | = | 315 | nM | -6.501689 | MOAD | Ki=315.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1 | 320.377 | -0.0137 | 132.11 | 4 | 19 | 2 | 7 | 0.813675 |
5tto | 2.246 | 2,017 | 7KK | A | 501 | ec50 | = | 131 | nM | -6.882729 | BindingDB | EC50=131nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1cc(F)c(Br)cc1F | 560.203 | 7.1754 | 68.29 | 5 | 32 | 1 | 4 | 0.262995 |
5tto | 2.246 | 2,017 | 7KK | B | 501 | ec50 | = | 131 | nM | -6.882729 | BindingDB | EC50=131nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1cc(F)c(Br)cc1F | 560.203 | 7.1754 | 68.29 | 5 | 32 | 1 | 4 | 0.262995 |
5tuf | 2.25 | 2,017 | TDC | B | 405 | ic50 | = | 83.2 | uM | -4.079877 | MOAD | ic50=83.2uM | A0A059WYP6 | Tetracycline destructase Tet(50) | Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1C2 | 426.425 | -2.15898 | 165.42 | 2 | 31 | 5 | 7 | 0.269459 |
5tuo | 2.5 | 2,017 | 1SA | A | 303 | ki | = | 323 | nM | -6.490797 | MOAD | Ki=323.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | Nc1nnc(S(N)(=O)=O)s1 | 180.214 | -1.2323 | 111.96 | 1 | 10 | 2 | 6 | 0.561445 |
5tuo | 2.5 | 2,017 | 1SA | B | 303 | ki | = | 323 | nM | -6.490797 | MOAD | Ki=323.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | Nc1nnc(S(N)(=O)=O)s1 | 180.214 | -1.2323 | 111.96 | 1 | 10 | 2 | 6 | 0.561445 |
5tuo | 2.5 | 2,017 | 1SA | C | 303 | ki | = | 323 | nM | -6.490797 | MOAD | Ki=323.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | Nc1nnc(S(N)(=O)=O)s1 | 180.214 | -1.2323 | 111.96 | 1 | 10 | 2 | 6 | 0.561445 |
5tuo | 2.5 | 2,017 | 1SA | D | 303 | ki | = | 323 | nM | -6.490797 | MOAD | Ki=323.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | Nc1nnc(S(N)(=O)=O)s1 | 180.214 | -1.2323 | 111.96 | 1 | 10 | 2 | 6 | 0.561445 |
5tuo | 2.5 | 2,017 | 1SA | E | 303 | ki | = | 323 | nM | -6.490797 | MOAD | Ki=323.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | Nc1nnc(S(N)(=O)=O)s1 | 180.214 | -1.2323 | 111.96 | 1 | 10 | 2 | 6 | 0.561445 |
5tuo | 2.5 | 2,017 | 1SA | F | 302 | ki | = | 323 | nM | -6.490797 | MOAD | Ki=323.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | Nc1nnc(S(N)(=O)=O)s1 | 180.214 | -1.2323 | 111.96 | 1 | 10 | 2 | 6 | 0.561445 |
5tuo | 2.5 | 2,017 | 1SA | G | 303 | ki | = | 323 | nM | -6.490797 | MOAD | Ki=323.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | Nc1nnc(S(N)(=O)=O)s1 | 180.214 | -1.2323 | 111.96 | 1 | 10 | 2 | 6 | 0.561445 |
5tuo | 2.5 | 2,017 | 1SA | H | 303 | ki | = | 323 | nM | -6.490797 | MOAD | Ki=323.0nM | A0A0M3KL20 | Alpha-carbonic anhydrase | Nc1nnc(S(N)(=O)=O)s1 | 180.214 | -1.2323 | 111.96 | 1 | 10 | 2 | 6 | 0.561445 |
5tur | 2.948 | 2,017 | 7LK | A | 401 | ic50 | = | 900 | nM | -6.045757 | BindingDB | IC50=900nM | P11309 | Serine/threonine-protein kinase pim-1 | Cn1c(-c2ccc(N3CC[NH2+]CC3)cc2)cc2c(C#N)ccnc21 | 318.404 | 1.49538 | 61.46 | 2 | 24 | 1 | 4 | 0.77869 |
5tuy | 2.6 | 2,017 | 7L6 | A | 1506 | kd | = | 445 | nM | -6.35164 | BindingDB | IC50=1.6nM,Kd=445nM | Q96KQ7 | Histone-lysine N-methyltransferase EHMT2 | COc1cc2nc(N3CCOCC3)nc(N[C@H]3CC[N@H+](C)CC3)c2cc1OC | 388.492 | 0.5726 | 73.18 | 5 | 28 | 2 | 7 | 0.775948 |
5tuy | 2.6 | 2,017 | 7L6 | B | 1506 | kd | = | 445 | nM | -6.35164 | BindingDB | IC50=1.6nM,Kd=445nM | Q96KQ7 | Histone-lysine N-methyltransferase EHMT2 | COc1cc2nc(N3CCOCC3)nc(N[C@H]3CC[N@H+](C)CC3)c2cc1OC | 388.492 | 0.5726 | 73.18 | 5 | 28 | 2 | 7 | 0.775948 |
5tuz | 1.95 | 2,017 | 7L6 | A | 3006 | kd | = | 40 | nM | -7.39794 | MOAD | Kd=40.0nM | Q9H9B1 | Histone-lysine N-methyltransferase EHMT1 | COc1cc2nc(N3CCOCC3)nc(N[C@H]3CC[N@H+](C)CC3)c2cc1OC | 388.492 | 0.5726 | 73.18 | 5 | 28 | 2 | 7 | 0.775948 |
5tuz | 1.95 | 2,017 | 7L6 | B | 3006 | kd | = | 40 | nM | -7.39794 | MOAD | Kd=40.0nM | Q9H9B1 | Histone-lysine N-methyltransferase EHMT1 | COc1cc2nc(N3CCOCC3)nc(N[C@H]3CC[N@H+](C)CC3)c2cc1OC | 388.492 | 0.5726 | 73.18 | 5 | 28 | 2 | 7 | 0.775948 |
5tv1 | 2.4 | 2,017 | IHP | A | 402 | kd | = | 90 | uM | -4.045757 | MOAD | Kd=90.0uM | P32120 | Beta-arrestin-2 | O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-] | 647.934 | -10.7166 | 434.52 | 12 | 36 | 0 | 24 | 0.177204 |
5tv1 | 2.4 | 2,017 | IHP | A | 401 | kd | = | 90 | uM | -4.045757 | MOAD | Kd=90.0uM | P32120 | Beta-arrestin-2 | O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-] | 647.934 | -10.7166 | 434.52 | 12 | 36 | 0 | 24 | 0.177204 |
5tva | 2.25 | 2,016 | COA | A | 302 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | O67575 | 6-carboxyhexanoate--CoA ligase | CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS | 763.509 | -4.1933 | 357.88 | 18 | 48 | 6 | 22 | 0.061896 |
5tvj | 2.3 | 2,017 | 7LF | A | 502 | ic50 | = | 0.08 | uM | -7.09691 | MOAD | ic50=0.08uM | P9WFK7 | Enhanced intracellular survival protein | Cc1ccc(C(=O)C[n+]2ccn3cccc3c2-c2ccc(F)cc2)cc1 | 345.397 | 4.22422 | 25.36 | 4 | 26 | 0 | 2 | 0.401457 |
5twj | 2.299 | 2,017 | SAM | A | 201 | kd | = | 5.58 | uM | -5.253366 | MOAD | Kd=5.58uM | P0A8I8,P0A8I8 | Ribosomal RNA large subunit methyltransferase H,Ribosomal RNA large subunit methyltransferase H | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5twj | 2.299 | 2,017 | SAM | B | 201 | kd | = | 5.58 | uM | -5.253366 | MOAD | Kd=5.58uM | P0A8I8,P0A8I8,P0A8I8 | Ribosomal RNA large subunit methyltransferase H,Ribosomal RNA large subunit methyltransferase H,Ribosomal RNA large subunit methyltransferase H | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5twj | 2.299 | 2,017 | SAM | C | 201 | kd | = | 5.58 | uM | -5.253366 | MOAD | Kd=5.58uM | P0A8I8,P0A8I8,P0A8I8 | Ribosomal RNA large subunit methyltransferase H,Ribosomal RNA large subunit methyltransferase H,Ribosomal RNA large subunit methyltransferase H | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5twj | 2.299 | 2,017 | SAM | D | 201 | kd | = | 5.58 | uM | -5.253366 | MOAD | Kd=5.58uM | P0A8I8,P0A8I8 | Ribosomal RNA large subunit methyltransferase H,Ribosomal RNA large subunit methyltransferase H | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5twl | 2.42 | 2,017 | H91 | A | 4000 | ic50 | = | 10.5 | nM | -7.978811 | MOAD | ic50=10.5nM | Q14680 | Maternal embryonic leucine zipper kinase | C[NH+](C)C[C@H]1CC[C@H](N2C(=O)NCc3cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc4c32)CC1 | 500.45 | 4.6471 | 69.9 | 4 | 34 | 3 | 3 | 0.488836 |
5txy | 1.206 | 2,017 | 7Q1 | A | 303 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | P00918 | Carbonic anhydrase 2 | O=C1NC(=O)[C@@H](c2ccccc2)O1 | 177.159 | 0.9941 | 55.4 | 1 | 13 | 1 | 3 | 0.695568 |
5ty1 | 1.6 | 2,017 | 7QV | A | 302 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | P00918 | Carbonic anhydrase 2 | COc1ccc([C@H]2OC(=O)NC2=O)c(OC)c1 | 237.211 | 1.0113 | 73.86 | 3 | 17 | 1 | 5 | 0.8488 |
5ty8 | 1.45 | 2,017 | 7Q1 | A | 302 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | P00918 | Carbonic anhydrase 2 | O=C1NC(=O)[C@@H](c2ccccc2)O1 | 177.159 | 0.9941 | 55.4 | 1 | 13 | 1 | 3 | 0.695568 |
5ty9 | 1.53 | 2,017 | 7QV | A | 302 | kd | = | 6.1 | uM | -5.21467 | MOAD | Kd=6.1uM | P00918 | Carbonic anhydrase 2 | COc1ccc([C@H]2OC(=O)NC2=O)c(OC)c1 | 237.211 | 1.0113 | 73.86 | 3 | 17 | 1 | 5 | 0.8488 |
5tya | 1.5 | 2,017 | 7QS | A | 302 | kd | = | 32.9 | uM | -4.482804 | MOAD | Kd=32.9uM | P00918 | Carbonic anhydrase 2 | O=C1NC(=O)[C@@H](c2ccccc2)S1 | 193.227 | 1.7107 | 46.17 | 1 | 13 | 1 | 3 | 0.738118 |
5tyh | 2.1 | 2,017 | 7O4 | A | 202 | ic50 | = | 8.4 | mM | -2.075721 | MOAD | ic50=8.4mM | Q0P9D1 | UDP-N-acetylbacillosamine N-acetyltransferase | O=C([O-])c1cc(-c2ccco2)n[nH]1 | 177.139 | 0.0332 | 81.95 | 2 | 13 | 1 | 4 | 0.701214 |
5tyh | 2.1 | 2,017 | 7O4 | A | 201 | ic50 | = | 8.4 | mM | -2.075721 | MOAD | ic50=8.4mM | Q0P9D1 | UDP-N-acetylbacillosamine N-acetyltransferase | O=C([O-])c1cc(-c2ccco2)n[nH]1 | 177.139 | 0.0332 | 81.95 | 2 | 13 | 1 | 4 | 0.701214 |
5tyr | 1.8 | 2,017 | 7O7 | A | 400 | ic50 | = | 0.26 | nM | -9.585027 | MOAD | ic50=0.26nM | G0X8E8,G0X8E8 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1[C@H]2CO[C@H]3OC[C@@H]1[C@H]3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 | 670.854 | 4.2231 | 139.32 | 13 | 46 | 3 | 10 | 0.244 |
5tys | 2.007 | 2,017 | 7OA | A | 400 | ic50 | = | 0.019 | nM | -10.721246 | MOAD | ic50=0.019nM | G0X8E8,G0X8E8 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1[C@H]2CO[C@H]3OC[C@@H]1[C@H]3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 | 706.834 | 4.5013 | 139.32 | 13 | 48 | 3 | 10 | 0.234601 |
5tz3 | 1.72 | 2,017 | 7OM | A | 1001 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc(N2CCC[C@@H](C(=O)Nc3ccc4ccccc4c3)C2)n2ncnc2n1 | 386.459 | 3.44102 | 75.42 | 3 | 29 | 1 | 6 | 0.583731 |
5tz3 | 1.72 | 2,017 | 7OM | B | 1001 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc(N2CCC[C@@H](C(=O)Nc3ccc4ccccc4c3)C2)n2ncnc2n1 | 386.459 | 3.44102 | 75.42 | 3 | 29 | 1 | 6 | 0.583731 |
5tz3 | 1.72 | 2,017 | 7OM | C | 1001 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc(N2CCC[C@@H](C(=O)Nc3ccc4ccccc4c3)C2)n2ncnc2n1 | 386.459 | 3.44102 | 75.42 | 3 | 29 | 1 | 6 | 0.583731 |
5tz3 | 1.72 | 2,017 | 7OM | D | 1001 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc(N2CCC[C@@H](C(=O)Nc3ccc4ccccc4c3)C2)n2ncnc2n1 | 386.459 | 3.44102 | 75.42 | 3 | 29 | 1 | 6 | 0.583731 |
5tza | 1.7 | 2,017 | 7OG | A | 1001 | ic50 | = | 0.001 | uM | -9 | MOAD | ic50=0.001uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)n2ncnc2n1 | 371.444 | 3.60572 | 63.39 | 2 | 28 | 0 | 5 | 0.539998 |
5tza | 1.7 | 2,017 | 7OG | B | 1001 | ic50 | = | 0.001 | uM | -9 | MOAD | ic50=0.001uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)n2ncnc2n1 | 371.444 | 3.60572 | 63.39 | 2 | 28 | 0 | 5 | 0.539998 |
5tza | 1.7 | 2,017 | 7OG | C | 1001 | ic50 | = | 0.001 | uM | -9 | MOAD | ic50=0.001uM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)n2ncnc2n1 | 371.444 | 3.60572 | 63.39 | 2 | 28 | 0 | 5 | 0.539998 |
5tza | 1.7 | 2,017 | 7OG | D | 1001 | ic50 | = | 0.001 | uM | -9 | MOAD | ic50=0.001uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)n2ncnc2n1 | 371.444 | 3.60572 | 63.39 | 2 | 28 | 0 | 5 | 0.539998 |
5tzc | 2.36 | 2,017 | 7OJ | A | 1001 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1 | 454.25 | 3.59932 | 63.39 | 2 | 28 | 0 | 5 | 0.594052 |
5tzc | 2.36 | 2,017 | 7OJ | B | 1001 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1 | 454.25 | 3.59932 | 63.39 | 2 | 28 | 0 | 5 | 0.594052 |
5tzc | 2.36 | 2,017 | 7OJ | C | 1001 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1 | 454.25 | 3.59932 | 63.39 | 2 | 28 | 0 | 5 | 0.594052 |
5tzc | 2.36 | 2,017 | 7OJ | D | 1001 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1 | 454.25 | 3.59932 | 63.39 | 2 | 28 | 0 | 5 | 0.594052 |
5tzh | 1.6 | 2,017 | 7OP | A | 1001 | ic50 | = | 0.679 | uM | -6.16813 | MOAD | ic50=0.679uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)cc3)CC(F)(F)C2)n2ncnc2n1 | 375.354 | 2.83682 | 63.39 | 2 | 27 | 0 | 5 | 0.691055 |
5tzh | 1.6 | 2,017 | 7OP | B | 1001 | ic50 | = | 0.679 | uM | -6.16813 | MOAD | ic50=0.679uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)cc3)CC(F)(F)C2)n2ncnc2n1 | 375.354 | 2.83682 | 63.39 | 2 | 27 | 0 | 5 | 0.691055 |
5tzh | 1.6 | 2,017 | 7OP | C | 1001 | ic50 | = | 0.679 | uM | -6.16813 | MOAD | ic50=0.679uM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)cc3)CC(F)(F)C2)n2ncnc2n1 | 375.354 | 2.83682 | 63.39 | 2 | 27 | 0 | 5 | 0.691055 |
5tzh | 1.6 | 2,017 | 7OP | D | 1001 | ic50 | = | 0.679 | uM | -6.16813 | MOAD | ic50=0.679uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)cc3)CC(F)(F)C2)n2ncnc2n1 | 375.354 | 2.83682 | 63.39 | 2 | 27 | 0 | 5 | 0.691055 |
5tzw | 1.59 | 2,017 | 7P4 | A | 1001 | ic50 | = | 0.987 | uM | -6.005683 | MOAD | ic50=0.987uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(F)c3)CC(F)(F)C2)n2ncnc2n1 | 393.344 | 2.97592 | 63.39 | 2 | 28 | 0 | 5 | 0.628334 |
5tzw | 1.59 | 2,017 | 7P4 | B | 1001 | ic50 | = | 0.987 | uM | -6.005683 | MOAD | ic50=0.987uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(F)c3)CC(F)(F)C2)n2ncnc2n1 | 393.344 | 2.97592 | 63.39 | 2 | 28 | 0 | 5 | 0.628334 |
5tzw | 1.59 | 2,017 | 7P4 | C | 1001 | ic50 | = | 0.987 | uM | -6.005683 | MOAD | ic50=0.987uM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(F)c3)CC(F)(F)C2)n2ncnc2n1 | 393.344 | 2.97592 | 63.39 | 2 | 28 | 0 | 5 | 0.628334 |
5tzw | 1.59 | 2,017 | 7P4 | D | 1001 | ic50 | = | 0.987 | uM | -6.005683 | MOAD | ic50=0.987uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(F)c3)CC(F)(F)C2)n2ncnc2n1 | 393.344 | 2.97592 | 63.39 | 2 | 28 | 0 | 5 | 0.628334 |
5tzx | 1.9 | 2,017 | 7OY | A | 1001 | ic50 | = | 0.052 | uM | -7.283997 | MOAD | ic50=0.052uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Cl)c3)CC(F)(F)C2)n2ncnc2n1 | 409.799 | 3.49022 | 63.39 | 2 | 28 | 0 | 5 | 0.649665 |
5tzx | 1.9 | 2,017 | 7OY | B | 1001 | ic50 | = | 0.052 | uM | -7.283997 | MOAD | ic50=0.052uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Cl)c3)CC(F)(F)C2)n2ncnc2n1 | 409.799 | 3.49022 | 63.39 | 2 | 28 | 0 | 5 | 0.649665 |
5tzx | 1.9 | 2,017 | 7OY | C | 1001 | ic50 | = | 0.052 | uM | -7.283997 | MOAD | ic50=0.052uM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Cl)c3)CC(F)(F)C2)n2ncnc2n1 | 409.799 | 3.49022 | 63.39 | 2 | 28 | 0 | 5 | 0.649665 |
5tzx | 1.9 | 2,017 | 7OY | D | 1001 | ic50 | = | 0.052 | uM | -7.283997 | MOAD | ic50=0.052uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Cl)c3)CC(F)(F)C2)n2ncnc2n1 | 409.799 | 3.49022 | 63.39 | 2 | 28 | 0 | 5 | 0.649665 |
5tzz | 1.6 | 2,017 | 7OJ | A | 1001 | ic50 | = | 0.014 | uM | -7.853872 | MOAD | ic50=0.014uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1 | 454.25 | 3.59932 | 63.39 | 2 | 28 | 0 | 5 | 0.594052 |
5tzz | 1.6 | 2,017 | 7OJ | B | 1001 | ic50 | = | 0.014 | uM | -7.853872 | MOAD | ic50=0.014uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1 | 454.25 | 3.59932 | 63.39 | 2 | 28 | 0 | 5 | 0.594052 |
5tzz | 1.6 | 2,017 | 7OJ | C | 1001 | ic50 | = | 0.014 | uM | -7.853872 | MOAD | ic50=0.014uM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1 | 454.25 | 3.59932 | 63.39 | 2 | 28 | 0 | 5 | 0.594052 |
5tzz | 1.6 | 2,017 | 7OJ | D | 1001 | ic50 | = | 0.014 | uM | -7.853872 | MOAD | ic50=0.014uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1 | 454.25 | 3.59932 | 63.39 | 2 | 28 | 0 | 5 | 0.594052 |
5u00 | 1.41 | 2,017 | 7OV | A | 1001 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(I)c3)CC(F)(F)C2)n2ncnc2n1 | 501.25 | 3.44142 | 63.39 | 2 | 28 | 0 | 5 | 0.50539 |
5u00 | 1.41 | 2,017 | 7OV | B | 1001 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(I)c3)CC(F)(F)C2)n2ncnc2n1 | 501.25 | 3.44142 | 63.39 | 2 | 28 | 0 | 5 | 0.50539 |
5u00 | 1.41 | 2,017 | 7OV | C | 1001 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(I)c3)CC(F)(F)C2)n2ncnc2n1 | 501.25 | 3.44142 | 63.39 | 2 | 28 | 0 | 5 | 0.50539 |
5u00 | 1.41 | 2,017 | 7OV | D | 1001 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(I)c3)CC(F)(F)C2)n2ncnc2n1 | 501.25 | 3.44142 | 63.39 | 2 | 28 | 0 | 5 | 0.50539 |
5u0d | 1.59 | 2,017 | 7R7 | A | 302 | kd | = | 28.6 | uM | -4.543634 | MOAD | Kd=28.6uM | P00918 | Carbonic anhydrase 2 | COc1ccc([C@H]2OC(=S)NC2=O)c(OC)c1 | 253.279 | 1.1762 | 56.79 | 3 | 17 | 1 | 5 | 0.819601 |
5u0e | 1.27 | 2,017 | 7R4 | A | 302 | kd | = | 7.7 | uM | -5.113509 | MOAD | Kd=7.7uM | P00918 | Carbonic anhydrase 2 | O=C1NC(=S)S[C@@H]1Cc1ccccc1 | 223.322 | 1.7456 | 29.1 | 2 | 14 | 1 | 3 | 0.774428 |
5u0g | 1.54 | 2,017 | 7QY | A | 302 | kd | = | 16,000 | nM | -4.79588 | BindingDB | Kd=16000nM | P00918 | Carbonic anhydrase 2 | COc1ccc(C[C@H]2SC(=O)NC2=O)c(OC)c1 | 267.306 | 1.5979 | 64.63 | 4 | 18 | 1 | 5 | 0.897268 |
5u0v | 1.7 | 2,017 | 7VJ | A | 301 | ic50 | = | 1,600 | nM | -5.79588 | BindingDB | IC50=1600nM | P0AC13 | Dihydropteroate synthase | CNc1nc(N)[nH]c(=O)c1N=O | 169.144 | -0.2083 | 113.23 | 2 | 12 | 3 | 6 | 0.529914 |
5u0v | 1.7 | 2,017 | 7VJ | B | 302 | ic50 | = | 1,600 | nM | -5.79588 | BindingDB | IC50=1600nM | P0AC13 | Dihydropteroate synthase | CNc1nc(N)[nH]c(=O)c1N=O | 169.144 | -0.2083 | 113.23 | 2 | 12 | 3 | 6 | 0.529914 |
5u12 | 1.839 | 2,017 | 5RU | A | 301 | kd | = | 8,500 | nM | -5.070581 | BindingDB | Kd=8500nM | P0AC13 | Dihydropteroate synthase | Nc1nc2[nH]c(SCc3ccccc3F)nc2c(=O)[nH]1 | 291.311 | 1.6598 | 100.45 | 3 | 20 | 3 | 5 | 0.637117 |
5u12 | 1.839 | 2,017 | 5RU | B | 301 | kd | = | 8,500 | nM | -5.070581 | BindingDB | Kd=8500nM | P0AC13 | Dihydropteroate synthase | Nc1nc2[nH]c(SCc3ccccc3F)nc2c(=O)[nH]1 | 291.311 | 1.6598 | 100.45 | 3 | 20 | 3 | 5 | 0.637117 |
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