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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2r4f | 1.7 | 2,008 | RIE | A | 876 | ic50 | = | 1.5 | nM | -8.823909 | MOAD | ic50=1.5nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)c1c(C(=O)N(C)[C@H](C)c2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | 524.613 | 3.1525 | 118.72 | 12 | 38 | 2 | 7 | 0.375808 |
2r4f | 1.7 | 2,008 | RIE | B | 876 | ic50 | = | 1.5 | nM | -8.823909 | MOAD | ic50=1.5nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)c1c(C(=O)N(C)[C@H](C)c2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | 524.613 | 3.1525 | 118.72 | 12 | 38 | 2 | 7 | 0.375808 |
2r59 | 1.89 | 2,008 | PH0 | A | 706 | ki | = | 6.5 | nM | -8.187087 | MOAD | Ki=6.5nM | P09960 | Leukotriene A-4 hydrolase | [NH3+][C@@H](Cc1ccccc1)[P@@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] | 493.52 | 0.7718 | 137 | 12 | 35 | 2 | 5 | 0.359274 |
2r5a | 2.3 | 2,007 | MLZ | A | 436 | kd | = | 2,500 | uM | -2.60206 | MOAD | Kd=2500.0uM | Q9VHA0 | Polycomb protein Scm | C[NH2+]CCCC[C@H]([NH3+])C(=O)[O-] | 161.225 | -3.2897 | 84.38 | 6 | 11 | 2 | 2 | 0.4001 |
2r5n | 1.6 | 2,007 | R5P | A | 670 | kd | = | 700 | uM | -3.154902 | MOAD | Kd=700.0uM | P27302,P27302 | Transketolase 1,Transketolase 1 | O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 228.093 | -3.8867 | 150.18 | 6 | 14 | 3 | 8 | 0.308128 |
2r5p | 2.3 | 2,007 | MK1 | B | 902 | ki | = | 3.3 | nM | -8.481486 | MOAD | Ki=3.3nM | O12158,O12158 | Protease,Protease | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 614.811 | 1.4498 | 119.23 | 11 | 45 | 5 | 6 | 0.223265 |
2r5p | 2.3 | 2,007 | MK1 | D | 902 | ki | = | 3.3 | nM | -8.481486 | MOAD | Ki=3.3nM | O12158,O12158 | Protease,Protease | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 614.811 | 1.4498 | 119.23 | 11 | 45 | 5 | 6 | 0.223265 |
2r5q | 2.3 | 2,007 | 1UN | B | 900 | ki | = | 2.7 | nM | -8.568636 | MOAD | Ki=2.7nM | O12158,O12158 | Protease,Protease | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 568.804 | 3.33052 | 103.1 | 9 | 40 | 5 | 5 | 0.29885 |
2r5q | 2.3 | 2,007 | 1UN | D | 900 | ki | = | 2.7 | nM | -8.568636 | MOAD | Ki=2.7nM | O12158,O12158 | Protease,Protease | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 568.804 | 3.33052 | 103.1 | 9 | 40 | 5 | 5 | 0.29885 |
2r64 | 2.3 | 2,008 | 740 | A | 500 | ic50 | = | 0.03 | uM | -7.522879 | MOAD | ic50=0.03uM | P24941 | Cell division protein kinase 2 | O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12 | 453.568 | 3.2743 | 98.4 | 5 | 32 | 2 | 5 | 0.617845 |
2r6w | 2.0 | 2,008 | LLB | B | 1 | ki | = | 0.44 | nM | -9.356547 | MOAD | Ki=0.44nM | P03372 | Estrogen receptor | C[C@H]1CC[N@H+](CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1 | 488.629 | 4.9041 | 71.2 | 7 | 35 | 3 | 5 | 0.323619 |
2r6w | 2.0 | 2,008 | LLB | A | 1 | ki | = | 0.44 | nM | -9.356547 | MOAD | Ki=0.44nM | P03372 | Estrogen receptor | C[C@H]1CC[N@H+](CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1 | 488.629 | 4.9041 | 71.2 | 7 | 35 | 3 | 5 | 0.323619 |
2r6y | 2.0 | 2,008 | LLC | B | 1 | ki | = | 0.32 | nM | -9.49485 | MOAD | Ki=0.32nM | P03372 | Estrogen receptor | O=C(c1ccc(OCC[NH+]2CCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 460.575 | 4.268 | 71.2 | 7 | 33 | 3 | 5 | 0.360424 |
2r6y | 2.0 | 2,008 | LLC | A | 1 | ki | = | 0.32 | nM | -9.49485 | MOAD | Ki=0.32nM | P03372 | Estrogen receptor | O=C(c1ccc(OCC[NH+]2CCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 460.575 | 4.268 | 71.2 | 7 | 33 | 3 | 5 | 0.360424 |
2r75 | 1.402 | 2,008 | 01G | 1 | 614 | kd | = | 714 | nM | -6.146302 | MOAD | Kd=714.0nM | O66809 | Cell division protein ftsZ | Nc1nc2c(nc(N3CCOCC3)n2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 604.255 | -5.0271 | 322.89 | 9 | 38 | 4 | 20 | 0.194541 |
2r7b | 2.7 | 2,008 | 253 | A | 701 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | O15530 | 3-phosphoinositide-dependent protein kinase 1 | COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC | 334.379 | 3.42622 | 96.28 | 2 | 25 | 2 | 6 | 0.43054 |
2r8q | 1.5 | 2,007 | IBM | A | 3 | ic50 | = | 580 | uM | -3.236572 | MOAD | ic50=580.0uM | Q6S996 | Class I phosphodiesterase PDEB1 | CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21 | 222.248 | 0.0793 | 72.68 | 2 | 16 | 1 | 5 | 0.781641 |
2r9s | 2.4 | 2,007 | 255 | A | 502 | ic50 | = | 0.15 | uM | -6.823909 | MOAD | ic50=0.15uM | P53779 | Mitogen-activated protein kinase 10 | CC(C)(C)NS(=O)(=O)c1ccc(-c2cnc3cccc(Nc4ccccn4)c3c2)cc1 | 432.549 | 5.1172 | 83.98 | 5 | 31 | 2 | 5 | 0.457399 |
2r9s | 2.4 | 2,007 | 255 | B | 501 | ic50 | = | 0.15 | uM | -6.823909 | MOAD | ic50=0.15uM | P53779 | Mitogen-activated protein kinase 10 | CC(C)(C)NS(=O)(=O)c1ccc(-c2cnc3cccc(Nc4ccccn4)c3c2)cc1 | 432.549 | 5.1172 | 83.98 | 5 | 31 | 2 | 5 | 0.457399 |
2r9w | 1.8 | 2,008 | 23C | A | 365 | ki | = | 8 | uM | -5.09691 | MOAD | Ki=8.0uM | P00811 | Beta-lactamase | O=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1cccc3ccccc13)C(=O)[O-])C2=O | 387.347 | 0.1605 | 117.64 | 5 | 29 | 0 | 6 | 0.575767 |
2r9w | 1.8 | 2,008 | 23C | B | 2 | ki | = | 8 | uM | -5.09691 | MOAD | Ki=8.0uM | P00811 | Beta-lactamase | O=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1cccc3ccccc13)C(=O)[O-])C2=O | 387.347 | 0.1605 | 117.64 | 5 | 29 | 0 | 6 | 0.575767 |
2r9x | 1.9 | 2,008 | WH6 | A | 365 | ki | = | 14 | uM | -4.853872 | MOAD | Ki=14.0uM | P00811 | Beta-lactamase | O=C([O-])C[C@@H](Cc1cccc2ccccc12)N1C(=O)c2ccc(C(=O)[O-])cc2C1=O | 401.374 | 0.5506 | 117.64 | 6 | 30 | 0 | 6 | 0.556909 |
2r9x | 1.9 | 2,008 | WH6 | B | 365 | ki | = | 14 | uM | -4.853872 | MOAD | Ki=14.0uM | P00811 | Beta-lactamase | O=C([O-])C[C@@H](Cc1cccc2ccccc12)N1C(=O)c2ccc(C(=O)[O-])cc2C1=O | 401.374 | 0.5506 | 117.64 | 6 | 30 | 0 | 6 | 0.556909 |
2ra0 | 2.3 | 2,008 | JNJ | A | 1 | ki | = | 15.9 | nM | -7.798603 | MOAD | Ki=15.9nM | P00742,P00742 | Coagulation factor X,Coagulation factor X | C[NH+](C)Cc1nccn1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1 | 529.531 | 2.6232 | 135.22 | 6 | 39 | 3 | 8 | 0.303649 |
2rah | 2.0 | 2,007 | 11P | A | 356 | ic50 | = | 629.5 | nM | -6.201004 | BindingDB | IC50=629.5nM | P14324 | Farnesyl pyrophosphate synthetase | O=P([O-])([O-])C(O)([C@@H]1CCc2ccncc21)P(=O)([O-])[O-] | 305.119 | -2.4151 | 159.5 | 3 | 19 | 1 | 8 | 0.603757 |
2rbe | 1.9 | 2,008 | ZMG | D | 604 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)[C@H]1SC(Nc2ccccc2F)=NC1=O | 252.314 | 2.8916 | 41.46 | 2 | 17 | 1 | 3 | 0.879567 |
2rbe | 1.9 | 2,008 | ZMG | A | 601 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)[C@H]1SC(Nc2ccccc2F)=NC1=O | 252.314 | 2.8916 | 41.46 | 2 | 17 | 1 | 3 | 0.879567 |
2rbe | 1.9 | 2,008 | ZMG | B | 602 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)[C@H]1SC(Nc2ccccc2F)=NC1=O | 252.314 | 2.8916 | 41.46 | 2 | 17 | 1 | 3 | 0.879567 |
2rbe | 1.9 | 2,008 | ZMG | C | 603 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)[C@H]1SC(Nc2ccccc2F)=NC1=O | 252.314 | 2.8916 | 41.46 | 2 | 17 | 1 | 3 | 0.879567 |
2rcn | 2.25 | 2,008 | GDP | A | 600 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | Q8ZKB0 | Probable GTPase engC | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
2rcu | 1.78 | 2,007 | BUJ | A | 0 | ic50 | = | 210 | nM | -6.677781 | MOAD | ic50=210.0nM | P18886 | Carnitine O-palmitoyltransferase 2 | CCCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C | 398.632 | 3.7987 | 69.23 | 19 | 28 | 1 | 3 | 0.26572 |
2rcu | 1.78 | 2,007 | BUJ | B | 0 | ic50 | = | 210 | nM | -6.677781 | MOAD | ic50=210.0nM | P18886 | Carnitine O-palmitoyltransferase 2 | CCCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C | 398.632 | 3.7987 | 69.23 | 19 | 28 | 1 | 3 | 0.26572 |
2rcw | 2.8 | 2,008 | AAI | A | 400 | ki | = | 8 | nM | -8.09691 | BindingDB | Ki=8nM,EC50=3nM | P09874 | Poly [ADP-ribose] polymerase 1 | CCC[N@H+]1CC[C@H](c2nc3cccc(C(N)=O)c3[nH]2)CC1 | 287.387 | 0.8341 | 76.21 | 4 | 21 | 3 | 2 | 0.778965 |
2rd6 | 2.3 | 2,008 | 78P | A | 900 | kd | = | 1.7 | nM | -8.769551 | BindingDB | IC50=1.5nM,Ki=5nM,EC50=5.9nM,Kd=1.7nM | P09874 | Poly [ADP-ribose] polymerase 1 | C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1 | 245.306 | 0.2342 | 88.38 | 2 | 18 | 3 | 2 | 0.707032 |
2rde | 1.92 | 2,007 | C2E | A | 301 | kd | = | 97.1 | nM | -7.012781 | MOAD | Kd=97.1nM | A0A0H3ADR8 | Uncharacterized protein VCA0042 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
2rde | 1.92 | 2,007 | C2E | B | 301 | kd | = | 97.1 | nM | -7.012781 | MOAD | Kd=97.1nM | A0A0H3ADR8 | Uncharacterized protein VCA0042 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
2rdg | 1.6 | 2,007 | NDG-FUC | B | 1-4 | kd | = | 0.72 | uM | -6.142668 | MOAD | Kd=0.72uM | A8E1U5 | Superantigen-like protein 11 | CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](CO)O[C@@H]1O | 819.74 | -10.5625 | 405.7 | 14 | 56 | 14 | 23 | 0.07734 |
2rdt | 1.95 | 2,008 | 2RD | A | 365 | ki | ~ | 15 | nM | -7.823909 | MOAD | Ki~15.0nM | Q9UJM8 | Hydroxyacid oxidase 1 | CCCCCCCCCCCCSc1[nH]nnc1C(=O)[O-] | 312.459 | 3.1812 | 81.7 | 13 | 21 | 1 | 5 | 0.44666 |
2reg | 1.9 | 2,008 | CHT | A | 1 | kd | = | 2.3 | uM | -5.638272 | MOAD | Kd=2.3uM | Q92N37 | PUTATIVE GLYCINE BETAINE-BINDING ABC TRANSPORTER PROTEIN | C[N+](C)(C)CCO | 104.173 | -0.3151 | 20.23 | 2 | 7 | 1 | 1 | 0.476184 |
2reg | 1.9 | 2,008 | CHT | B | 1 | kd | = | 2.3 | uM | -5.638272 | MOAD | Kd=2.3uM | Q92N37 | PUTATIVE GLYCINE BETAINE-BINDING ABC TRANSPORTER PROTEIN | C[N+](C)(C)CCO | 104.173 | -0.3151 | 20.23 | 2 | 7 | 1 | 1 | 0.476184 |
2rew | 2.35 | 2,007 | REW | A | 469 | ic50 | = | 360 | nM | -6.443697 | BindingDB | IC50=360nM,EC50=70nM | Q07869 | Peroxisome proliferator-activated receptor alpha | COc1ccc(N2C(=O)[C@@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@H]2C(=O)[O-])cc1 | 511.554 | 3.60412 | 104.93 | 10 | 38 | 0 | 7 | 0.299669 |
2rf2 | 2.4 | 2,008 | MRX | A | 561 | ic50 | = | 3.6 | nM | -8.443697 | MOAD | ic50=3.6nM | P04585,P04585 | Reverse transcriptase/ribonuclease H (EC 2.7.7.49) (EC 2.7.7.7) (EC 3.1.26.4) (p66 RT),Reverse transcriptase/ribonuclease H (EC 2.7.7.49) (EC 2.7.7.7) (EC 3.1.26.4) (p66 RT) | NC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1 | 372.244 | 1.8138 | 96.26 | 3 | 21 | 2 | 3 | 0.860206 |
2rfh | 1.7 | 2,008 | 23N | A | 1309 | ki | = | 0.15 | uM | -6.823909 | MOAD | Ki=0.15uM | P00730 | Carboxypeptidase A1 | O=C([O-])[C@H](Cc1ccccc1)C[N+](=O)[O-] | 208.193 | -0.1281 | 83.27 | 5 | 15 | 0 | 4 | 0.498162 |
2rfi | 1.59 | 2,007 | SAH | A | 101 | ic50 | = | 230 | nM | -6.638272 | BindingDB | IC50=230nM | Q9H9B1 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
2rfn | 2.5 | 2,007 | AM7 | A | 1 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P08581,P08581 | Hepatocyte growth factor receptor,Hepatocyte growth factor receptor | COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCC[NH+]1CCOCC1 | 611.694 | 4.2103 | 89.14 | 11 | 45 | 1 | 8 | 0.224043 |
2rfn | 2.5 | 2,007 | AM7 | B | 1 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P08581 | Hepatocyte growth factor receptor | COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCC[NH+]1CCOCC1 | 611.694 | 4.2103 | 89.14 | 11 | 45 | 1 | 8 | 0.224043 |
2rfy | 1.7 | 2,008 | BGC-BGC | G | 1-2 | kd | ~ | 6 | uM | -5.221849 | MOAD | Kd~6.0uM | Q8J0K6 | Cellulose 1,4-beta-cellobiosidase | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2rfy | 1.7 | 2,008 | BGC-BGC | F | 1-2 | kd | ~ | 6 | uM | -5.221849 | MOAD | Kd~6.0uM | Q8J0K6 | Cellulose 1,4-beta-cellobiosidase | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2rfy | 1.7 | 2,008 | BGC-BGC | H | 1-2 | kd | ~ | 6 | uM | -5.221849 | MOAD | Kd~6.0uM | Q8J0K6 | Cellulose 1,4-beta-cellobiosidase | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2rfy | 1.7 | 2,008 | BGC-BGC | E | 1-2 | kd | ~ | 6 | uM | -5.221849 | MOAD | Kd~6.0uM | Q8J0K6 | Cellulose 1,4-beta-cellobiosidase | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2rg5 | 2.4 | 2,008 | 279 | A | 501 | ic50 | = | 3.1 | nM | -8.508638 | MOAD | ic50=3.1nM | Q16539 | Mitogen-activated protein kinase 14 | CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C | 382.424 | 2.13064 | 109.65 | 6 | 28 | 3 | 7 | 0.563609 |
2rg6 | 1.72 | 2,008 | 287 | A | 501 | ic50 | = | 2.2 | nM | -8.657577 | MOAD | ic50=2.2nM | Q16539 | Mitogen-activated protein kinase 14 | CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H](C)c4ccccc4)c(C)c23)c1 | 458.522 | 3.87194 | 109.65 | 7 | 34 | 3 | 7 | 0.362828 |
2rg6 | 1.72 | 2,008 | 287 | A | 502 | ic50 | = | 2.2 | nM | -8.657577 | MOAD | ic50=2.2nM | Q16539 | Mitogen-activated protein kinase 14 | CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H](C)c4ccccc4)c(C)c23)c1 | 458.522 | 3.87194 | 109.65 | 7 | 34 | 3 | 7 | 0.362828 |
2rgp | 2.0 | 2,008 | HYZ | A | 1 | ic50 | = | 0.03 | uM | -7.522879 | MOAD | ic50=0.03uM | P00533 | Epidermal growth factor receptor | Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1C[NH2+]N1CCCCC1 | 447.542 | 2.8038 | 101.5 | 7 | 33 | 3 | 7 | 0.376766 |
2rgu | 2.6 | 2,007 | 356 | A | 901 | kd | = | 5.3 | nM | -8.275724 | BindingDB | IC50=1nM,Kd=5.3nM | P27487 | Dipeptidyl peptidase 4 | CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C | 473.561 | 0.43062 | 118.48 | 4 | 35 | 1 | 9 | 0.429628 |
2rgu | 2.6 | 2,007 | 356 | B | 902 | kd | = | 5.3 | nM | -8.275724 | BindingDB | IC50=1nM,Kd=5.3nM | P27487 | Dipeptidyl peptidase 4 | CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C | 473.561 | 0.43062 | 118.48 | 4 | 35 | 1 | 9 | 0.429628 |
2rh4 | 2.3 | 2,008 | EMO | A | 401 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P16544,P16544 | Actinorhodin Polyketide Ketoreductase,Actinorhodin Polyketide Ketoreductase | Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O | 270.24 | 1.88722 | 94.83 | 0 | 20 | 3 | 5 | 0.579495 |
2ria | 1.8 | 2,008 | 289 | A | 356 | ic50 | = | 2.7 | mM | -2.568636 | MOAD | ic50=2.7mM | P35247 | Pulmonary surfactant-associated protein D | OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 210.182 | -3.8605 | 130.61 | 2 | 14 | 6 | 7 | 0.274804 |
2ria | 1.8 | 2,008 | 289 | B | 356 | ic50 | = | 2.7 | mM | -2.568636 | MOAD | ic50=2.7mM | P35247 | Pulmonary surfactant-associated protein D | OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 210.182 | -3.8605 | 130.61 | 2 | 14 | 6 | 7 | 0.274804 |
2ria | 1.8 | 2,008 | 289 | C | 356 | ic50 | = | 2.7 | mM | -2.568636 | MOAD | ic50=2.7mM | P35247 | Pulmonary surfactant-associated protein D | OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 210.182 | -3.8605 | 130.61 | 2 | 14 | 6 | 7 | 0.274804 |
2rid | 1.8 | 2,008 | 291 | A | 501 | ic50 | = | 1.7 | mM | -2.769551 | MOAD | ic50=1.7mM | P35247 | Pulmonary surfactant-associated protein D | C=CCO[C@H]1O[C@H]([C@@H](O)COC(N)=O)[C@@H](O)[C@H](O)[C@@H]1O | 293.272 | -2.5472 | 151.7 | 6 | 20 | 5 | 8 | 0.335663 |
2rid | 1.8 | 2,008 | 291 | B | 502 | ic50 | = | 1.7 | mM | -2.769551 | MOAD | ic50=1.7mM | P35247 | Pulmonary surfactant-associated protein D | C=CCO[C@H]1O[C@H]([C@@H](O)COC(N)=O)[C@@H](O)[C@H](O)[C@@H]1O | 293.272 | -2.5472 | 151.7 | 6 | 20 | 5 | 8 | 0.335663 |
2rid | 1.8 | 2,008 | 291 | C | 503 | ic50 | = | 1.7 | mM | -2.769551 | MOAD | ic50=1.7mM | P35247 | Pulmonary surfactant-associated protein D | C=CCO[C@H]1O[C@H]([C@@H](O)COC(N)=O)[C@@H](O)[C@H](O)[C@@H]1O | 293.272 | -2.5472 | 151.7 | 6 | 20 | 5 | 8 | 0.335663 |
2rin | 1.8 | 2,008 | ACH | A | 1 | kd | = | 100 | uM | -4 | MOAD | Kd=100.0uM | Q92N37 | PUTATIVE GLYCINE BETAINE-BINDING ABC TRANSPORTER PROTEIN | CC(=O)OCC[N+](C)(C)C | 146.21 | 0.2557 | 26.3 | 3 | 10 | 0 | 2 | 0.421378 |
2rin | 1.8 | 2,008 | ACH | B | 1 | kd | = | 100 | uM | -4 | MOAD | Kd=100.0uM | Q92N37 | PUTATIVE GLYCINE BETAINE-BINDING ABC TRANSPORTER PROTEIN | CC(=O)OCC[N+](C)(C)C | 146.21 | 0.2557 | 26.3 | 3 | 10 | 0 | 2 | 0.421378 |
2rip | 2.9 | 2,008 | 34Q | A | 800 | ic50 | = | 65 | nM | -7.187087 | BindingDB | IC50=65nM | P27487 | Dipeptidyl peptidase 4 | [NH3+][C@H]1CN(C(=O)c2cnc3ccccc3n2)C[C@H]1C(=O)N1CCCC1 | 340.407 | -0.0653 | 94.04 | 2 | 25 | 1 | 4 | 0.828248 |
2rjp | 2.8 | 2,007 | 886 | D | 510 | ic50 | = | 100 | nM | -7 | BindingDB | IC50=100nM | O75173,O75173 | ADAMTS-4,ADAMTS-4 | CC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)cc3)cc2)cc1 | 508.616 | 3.8241 | 112.6 | 11 | 36 | 1 | 6 | 0.394139 |
2rjp | 2.8 | 2,007 | 886 | B | 510 | ic50 | = | 100 | nM | -7 | BindingDB | IC50=100nM | O75173 | ADAMTS-4 | CC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)cc3)cc2)cc1 | 508.616 | 3.8241 | 112.6 | 11 | 36 | 1 | 6 | 0.394139 |
2rjp | 2.8 | 2,007 | 886 | A | 510 | ic50 | = | 100 | nM | -7 | BindingDB | IC50=100nM | O75173 | ADAMTS-4 | CC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)cc3)cc2)cc1 | 508.616 | 3.8241 | 112.6 | 11 | 36 | 1 | 6 | 0.394139 |
2rjp | 2.8 | 2,007 | 886 | C | 510 | ic50 | = | 100 | nM | -7 | BindingDB | IC50=100nM | O75173 | ADAMTS-4 | CC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)cc3)cc2)cc1 | 508.616 | 3.8241 | 112.6 | 11 | 36 | 1 | 6 | 0.394139 |
2rk7 | 1.9 | 2,008 | OXL | A | 5575 | ki | = | 89 | uM | -4.05061 | MOAD | Ki=89.0uM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])C(=O)[O-] | 88.018 | -3.5138 | 80.26 | 0 | 6 | 0 | 4 | 0.287408 |
2rk7 | 1.9 | 2,008 | OXL | B | 5575 | ki | = | 89 | uM | -4.05061 | MOAD | Ki=89.0uM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])C(=O)[O-] | 88.018 | -3.5138 | 80.26 | 0 | 6 | 0 | 4 | 0.287408 |
2rk8 | 2.0 | 2,008 | PPF | A | 3969 | ki | = | 230 | uM | -3.638272 | MOAD | Ki=230.0uM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])P(=O)([O-])[O-] | 122.98 | -2.7566 | 103.32 | 1 | 7 | 0 | 5 | 0.351121 |
2rk8 | 2.0 | 2,008 | PPF | B | 3969 | ki | = | 230 | uM | -3.638272 | MOAD | Ki=230.0uM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])P(=O)([O-])[O-] | 122.98 | -2.7566 | 103.32 | 1 | 7 | 0 | 5 | 0.351121 |
2rka | 1.95 | 2,008 | PGA | A | 623 | ki | = | 1 | mM | -3 | MOAD | Ki=1.0mM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
2rka | 1.95 | 2,008 | PGA | C | 623 | ki | = | 1 | mM | -3 | MOAD | Ki=1.0mM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
2rkd | 1.9 | 2,008 | 3PP | A | 703 | ki | = | 1.9 | mM | -2.721246 | MOAD | Ki=1.9mM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])CCP(=O)([O-])[O-] | 151.034 | -2.9599 | 103.32 | 3 | 9 | 0 | 5 | 0.400586 |
2rke | 1.8 | 2,008 | SAT | A | 704 | ki | = | 82.5 | uM | -4.083546 | MOAD | Ki=82.5uM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])CS(=O)(=O)[O-] | 138.1 | -2.7185 | 97.33 | 2 | 8 | 0 | 5 | 0.385987 |
2rkf | 1.8 | 2,008 | AB1 | A | 501 | ki | = | 0.83 | nM | -9.080922 | MOAD | Ki=0.83nM | Q90JJ9,Q90JJ9 | PROTEASE RETROPEPSIN,PROTEASE RETROPEPSIN | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O | 628.814 | 4.32814 | 120 | 15 | 46 | 4 | 5 | 0.199874 |
2rkg | 1.8 | 2,008 | AB1 | B | 501 | ki | = | 8.2 | nM | -8.086186 | MOAD | Ki=8.2nM | A0F6C5,A0F6C5 | PROTEASE RETROPEPSIN,PROTEASE RETROPEPSIN | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O | 628.814 | 4.32814 | 120 | 15 | 46 | 4 | 5 | 0.199874 |
2rku | 1.95 | 2,008 | R78 | A | 500 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P53350 | Serine/threonine-protein kinase PLK1 | CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[N@H+](C)CC4)cc3OC)nc2N1C1CCCC1 | 522.674 | 2.1397 | 104.13 | 7 | 38 | 3 | 7 | 0.511924 |
2rl5 | 2.65 | 2,008 | 2RL | A | 501 | ic50 | = | 0.5 | nM | -9.30103 | BindingDB | IC50=0.5nM | P35968 | Vascular endothelial growth factor receptor 2 | COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1OC | 491.931 | 6.1286 | 82.15 | 5 | 35 | 1 | 6 | 0.361465 |
2rox | 2.0 | 1,997 | T44 | B | 128 | ic50 | = | 10,500 | nM | -4.978811 | BindingDB | IC50=10500nM | P02766,P02766 | TRANSTHYRETIN,TRANSTHYRETIN | [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-] | 776.872 | 2.5058 | 97.23 | 5 | 24 | 2 | 4 | 0.457094 |
2rox | 2.0 | 1,997 | T44 | A | 128 | ic50 | = | 10,500 | nM | -4.978811 | BindingDB | IC50=10500nM | P02766,P02766 | TRANSTHYRETIN,TRANSTHYRETIN | [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-] | 776.872 | 2.5058 | 97.23 | 5 | 24 | 2 | 4 | 0.457094 |
2rtd | 1.65 | 1,998 | BTN | D | 300 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629 | STREPTAVIDIN,STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
2rtd | 1.65 | 1,998 | BTN | B | 300 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629 | STREPTAVIDIN,STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
2rte | 1.5 | 1,998 | BTN | D | 301 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629 | STREPTAVIDIN,STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
2rte | 1.5 | 1,998 | BTN | B | 300 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629 | STREPTAVIDIN,STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
2rtf | 1.47 | 1,998 | BTN | B | 300 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629 | STREPTAVIDIN,STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
2rtf | 1.47 | 1,998 | BTN | D | 301 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629 | STREPTAVIDIN,STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
2rtg | 1.39 | 1,998 | BTN | B | 300 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629 | STREPTAVIDIN,STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
2rtg | 1.39 | 1,998 | BTN | D | 301 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629 | STREPTAVIDIN,STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
2sfp | 1.9 | 1,999 | PPI | B | 400 | ki | = | 20 | mM | -1.69897 | MOAD | Ki=20.0mM | P10724,P10724 | PROTEIN (ALANINE RACEMASE),PROTEIN (ALANINE RACEMASE) | CCC(=O)[O-] | 73.071 | -0.8537 | 40.13 | 1 | 5 | 0 | 2 | 0.405179 |
2sfp | 1.9 | 1,999 | PPI | A | 400 | ki | = | 20 | mM | -1.69897 | MOAD | Ki=20.0mM | P10724,P10724 | PROTEIN (ALANINE RACEMASE),PROTEIN (ALANINE RACEMASE) | CCC(=O)[O-] | 73.071 | -0.8537 | 40.13 | 1 | 5 | 0 | 2 | 0.405179 |
2sim | 1.6 | 1,994 | DAN | A | 800 | ki | = | 0.38 | mM | -3.420216 | MOAD | Ki=0.38mM | P29768 | SIALIDASE | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O | 290.248 | -4.4013 | 159.38 | 5 | 20 | 5 | 8 | 0.3391 |
2std | 2.1 | 1,999 | CRP | A | 175 | kd | = | 0.14 | nM | -9.853872 | MOAD | Kd=0.14nM | P56221 | SCYTALONE DEHYDRATASE | CC[C@@]1(C(=O)N[C@H](C)c2ccc(Cl)cc2)[C@@H](C)C1(Cl)Cl | 334.674 | 4.7372 | 29.1 | 4 | 20 | 1 | 1 | 0.791879 |
2tcl | 2.2 | 1,996 | RO4 | A | 175 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | P03956 | FIBROBLAST COLLAGENASE | CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C | 401.504 | 1.1429 | 133.83 | 12 | 28 | 4 | 6 | 0.220108 |
2tct | 2.1 | 1,996 | CTC | A | 222 | kd | ~ | 0 | M | -7 | MOAD | Ka~10000000.0M^-1 | P0ACT4 | TETRACYCLINE REPRESSOR | C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12 | 477.877 | -3.3735 | 188.48 | 2 | 33 | 5 | 8 | 0.272608 |
2tdd | 2.7 | 1,993 | UFP | A | 529 | kd | = | 10 | nM | -8 | BindingDB | Ki=14nM,Kd=10nM | P00469 | THYMIDYLATE SYNTHASE | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F | 324.157 | -2.8306 | 156.74 | 4 | 21 | 2 | 9 | 0.561025 |
2tmn | 1.6 | 1,989 | 0FA | E | 322 | ki | = | 1.3 | uM | -5.886057 | MOAD | Ki=1.3uM | P00800 | Thermolysin | CC(C)C[C@H](NP(=O)([O-])[O-])C(N)=O | 208.154 | -1.6953 | 118.31 | 5 | 13 | 2 | 4 | 0.522026 |
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