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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2e2p | 2.0 | 2,007 | ADP | A | 600 | ki | = | 18 | uM | -4.744727 | MOAD | Ki=18.0uM | Q96Y14,Q96Y14 | HEXOKINASE,HEXOKINASE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
2e2p | 2.0 | 2,007 | ADP | B | 601 | ki | = | 18 | uM | -4.744727 | MOAD | Ki=18.0uM | Q96Y14,Q96Y14 | HEXOKINASE,HEXOKINASE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
2e2r | 1.6 | 2,007 | 2OH | A | 1401 | kd | = | 5.5 | nM | -8.259637 | MOAD | Kd=5.5nM | P62508 | Estrogen-related receptor gamma | CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | 228.291 | 3.4237 | 40.46 | 2 | 17 | 2 | 2 | 0.826381 |
2e4v | 2.4 | 2,007 | 2CG | A | 1001 | ec50 | = | 300 | nM | -6.522879 | BindingDB | EC50=300nM | P31422 | Metabotropic glutamate receptor 3 | [NH3+][C@H](C(=O)[O-])C1[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] | 201.134 | -6.2912 | 148.03 | 4 | 14 | 1 | 6 | 0.477745 |
2e4v | 2.4 | 2,007 | 2CG | B | 2001 | ec50 | = | 300 | nM | -6.522879 | BindingDB | EC50=300nM | P31422 | Metabotropic glutamate receptor 3 | [NH3+][C@H](C(=O)[O-])C1[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] | 201.134 | -6.2912 | 148.03 | 4 | 14 | 1 | 6 | 0.477745 |
2e4x | 2.75 | 2,007 | C5B | B | 2001 | ec50 | = | 8,000 | nM | -5.09691 | BindingDB | EC50=8000nM | P31422 | Metabotropic glutamate receptor 3 | [NH3+][C@@]1(C(=O)[O-])CC[C@@H](C(=O)[O-])C1 | 172.16 | -3.733 | 107.9 | 2 | 12 | 1 | 4 | 0.461442 |
2e4x | 2.75 | 2,007 | C5B | A | 1001 | ec50 | = | 8,000 | nM | -5.09691 | BindingDB | EC50=8000nM | P31422 | Metabotropic glutamate receptor 3 | [NH3+][C@@]1(C(=O)[O-])CC[C@@H](C(=O)[O-])C1 | 172.16 | -3.733 | 107.9 | 2 | 12 | 1 | 4 | 0.461442 |
2e4y | 3.4 | 2,007 | 52A | A | 1001 | ec50 | = | 1,700 | nM | -5.769551 | BindingDB | EC50=1700nM | P31422 | Metabotropic glutamate receptor 3 | [NH3+][C@@]1(C(=O)[O-])C[NH2+][C@@H](C(=O)[O-])C1 | 174.156 | -6.1974 | 124.51 | 2 | 12 | 2 | 4 | 0.431673 |
2e4y | 3.4 | 2,007 | 52A | B | 2001 | ec50 | = | 1,700 | nM | -5.769551 | BindingDB | EC50=1700nM | P31422 | Metabotropic glutamate receptor 3 | [NH3+][C@@]1(C(=O)[O-])C[NH2+][C@@H](C(=O)[O-])C1 | 174.156 | -6.1974 | 124.51 | 2 | 12 | 2 | 4 | 0.431673 |
2e5y | 1.92 | 2,007 | ATP | A | 1001 | kd | = | 22 | mM | -1.657577 | MOAD | Kd=22.0mM | P07678,P07678 | ATP synthase epsilon chain,ATP synthase epsilon chain | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
2e5y | 1.92 | 2,007 | ATP | B | 1002 | kd | = | 22 | mM | -1.657577 | MOAD | Kd=22.0mM | P07678,P07678 | ATP synthase epsilon chain,ATP synthase epsilon chain | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
2e7f | 2.2 | 2,007 | C2F | B | 4000 | kd | = | 0.79 | uM | -6.102373 | MOAD | Kd=0.79uM | Q46389 | 5-methyltetrahydrofolate corrinoid/iron sulfur protein methyltransferase | CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 457.447 | -2.9271 | 208.43 | 9 | 33 | 5 | 11 | 0.257338 |
2e7f | 2.2 | 2,007 | C2F | A | 3000 | kd | = | 0.79 | uM | -6.102373 | MOAD | Kd=0.79uM | Q46389 | 5-methyltetrahydrofolate corrinoid/iron sulfur protein methyltransferase | CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 457.447 | -2.9271 | 208.43 | 9 | 33 | 5 | 11 | 0.257338 |
2e91 | 2.14 | 2,007 | ZOL | A | 901 | ki | = | 260 | nM | -6.585027 | BindingDB | IC50=6.6e+2nM,Ki=260nM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
2e91 | 2.14 | 2,007 | ZOL | B | 902 | ki | = | 260 | nM | -6.585027 | BindingDB | IC50=6.6e+2nM,Ki=260nM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
2e92 | 2.31 | 2,007 | M0N | A | 901 | ki | = | 130 | nM | -6.886057 | BindingDB | IC50=340nM,Ki=130nM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | O=P([O-])([O-])C(O)(Cc1cnc2ccccn12)P(=O)([O-])[O-] | 318.118 | -2.6497 | 163.91 | 4 | 20 | 1 | 9 | 0.59696 |
2e92 | 2.31 | 2,007 | M0N | B | 902 | ki | = | 130 | nM | -6.886057 | BindingDB | IC50=340nM,Ki=130nM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | O=P([O-])([O-])C(O)(Cc1cnc2ccccn12)P(=O)([O-])[O-] | 318.118 | -2.6497 | 163.91 | 4 | 20 | 1 | 9 | 0.59696 |
2e93 | 2.12 | 2,007 | B29 | A | 901 | ki | = | 110 | nM | -6.958607 | BindingDB | Ki=110nM,IC50=280nM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | O=P([O-])([O-])C(O)(Cc1cccc(-c2cccc3c2oc2ccccc23)c1)P(=O)([O-])[O-] | 444.272 | 1.269 | 159.75 | 5 | 30 | 1 | 8 | 0.450496 |
2e93 | 2.12 | 2,007 | B29 | A | 902 | ki | = | 110 | nM | -6.958607 | BindingDB | Ki=110nM,IC50=280nM | Q12051 | Geranylgeranyl pyrophosphate synthetase | O=P([O-])([O-])C(O)(Cc1cccc(-c2cccc3c2oc2ccccc23)c1)P(=O)([O-])[O-] | 444.272 | 1.269 | 159.75 | 5 | 30 | 1 | 8 | 0.450496 |
2e93 | 2.12 | 2,007 | B29 | B | 904 | ki | = | 110 | nM | -6.958607 | BindingDB | Ki=110nM,IC50=280nM | Q12051,Q12051 | Geranylgeranyl pyrophosphate synthetase,Geranylgeranyl pyrophosphate synthetase | O=P([O-])([O-])C(O)(Cc1cccc(-c2cccc3c2oc2ccccc23)c1)P(=O)([O-])[O-] | 444.272 | 1.269 | 159.75 | 5 | 30 | 1 | 8 | 0.450496 |
2e93 | 2.12 | 2,007 | B29 | B | 903 | ki | = | 110 | nM | -6.958607 | BindingDB | Ki=110nM,IC50=280nM | Q12051 | Geranylgeranyl pyrophosphate synthetase | O=P([O-])([O-])C(O)(Cc1cccc(-c2cccc3c2oc2ccccc23)c1)P(=O)([O-])[O-] | 444.272 | 1.269 | 159.75 | 5 | 30 | 1 | 8 | 0.450496 |
2e9n | 2.5 | 2,008 | 76A | A | 1001 | ic50 | = | 6.2 | nM | -8.207608 | MOAD | ic50=6.2nM | O14757 | Serine/threonine-protein kinase Chk1 | O=C(N[C@H]1CC[C@H](O)CC1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 | 465.553 | 5.0538 | 98.24 | 4 | 35 | 4 | 4 | 0.298396 |
2e9o | 2.1 | 2,008 | A58 | A | 1001 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | O14757 | Serine/threonine-protein kinase Chk1 | C[C@H]1CC[C@@H]([NH2+]Cc2ccc3c(c2)Cc2c(-c4ccc(C(=O)[O-])cc4)n[nH]c2-3)CC1 | 401.51 | 2.6535 | 85.42 | 5 | 30 | 2 | 3 | 0.539097 |
2e9p | 2.6 | 2,008 | 77A | A | 1001 | ic50 | = | 22 | nM | -7.657577 | BindingDB | IC50=22nM | O14757 | Serine/threonine-protein kinase Chk1 | COc1ccc(Cl)cc1NC(=O)Nc1cncc(O[C@@H](C)C[NH+](C)C)n1 | 380.856 | 1.6944 | 89.81 | 7 | 26 | 3 | 5 | 0.679823 |
2e9u | 2.0 | 2,008 | A25 | A | 1001 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10nM | O14757 | Serine/threonine-protein kinase Chk1 | O=C1Nc2cncc(n2)OCCCCCOc2ccc(Cl)cc2N1 | 348.79 | 3.7155 | 85.37 | 0 | 24 | 2 | 5 | 0.757532 |
2e9v | 2.0 | 2,008 | 85A | B | 2001 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | O14757 | Serine/threonine-protein kinase Chk1 | N#Cc1ncc2nc1OCCCCCOc1cc(NCc3ccncc3)c(Cl)cc1NC(=O)N2 | 479.928 | 4.59428 | 134.08 | 3 | 34 | 3 | 8 | 0.495981 |
2e9v | 2.0 | 2,008 | 85A | A | 1001 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | O14757,O14757 | Serine/threonine-protein kinase Chk1,Serine/threonine-protein kinase Chk1 | N#Cc1ncc2nc1OCCCCCOc1cc(NCc3ccncc3)c(Cl)cc1NC(=O)N2 | 479.928 | 4.59428 | 134.08 | 3 | 34 | 3 | 8 | 0.495981 |
2ea2 | 2.5 | 2,008 | F77 | A | 482 | ic50 | = | 0.016 | uM | -7.79588 | MOAD | ic50=0.016uM | P50579 | Methionine aminopeptidase 2 | CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)[O-])c1C | 336.364 | 1.86082 | 86.3 | 5 | 23 | 1 | 4 | 0.902806 |
2ea4 | 2.35 | 2,008 | F79 | A | 482 | ic50 | = | 0.046 | uM | -7.337242 | MOAD | ic50=0.046uM | P50579 | Methionine aminopeptidase 2 | CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)[O-])c1OCC[NH3+] | 382.413 | 0.1731 | 123.17 | 8 | 26 | 2 | 5 | 0.673793 |
2ear | 3.1 | 2,007 | TG1 | A | 1003 | kd | = | 0.2 | nM | -9.69897 | BindingDB | Kd=0.200000nM,IC50=0.2nM | P04191 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O | 650.762 | 3.9279 | 171.96 | 13 | 46 | 2 | 12 | 0.096888 |
2eat | 2.9 | 2,007 | TG1 | A | 1003 | kd | = | 0.2 | nM | -9.69897 | BindingDB | Kd=0.200000nM,IC50=0.2nM | P04191 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O | 650.762 | 3.9279 | 171.96 | 13 | 46 | 2 | 12 | 0.096888 |
2ec9 | 2.0 | 2,008 | 24X | H | 999 | ic50 | = | 0.0043 | uM | -8.366532 | MOAD | ic50=0.0043uM | P08709,P08709 | Coagulation factor VII,Coagulation factor VII | C=Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)[O-])c(CNc2ccc(C(N)=[NH2+])cn2)c1 | 471.561 | 1.2174 | 145.76 | 10 | 35 | 4 | 5 | 0.258317 |
2ef9 | 2.0 | 2,007 | A5P | A | 1269 | kd | = | 14.18 | uM | -4.848324 | MOAD | Kd=14.18uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2ef9 | 2.0 | 2,007 | A5P | B | 2269 | kd | = | 14.18 | uM | -4.848324 | MOAD | Kd=14.18uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2eg7 | 2.0 | 2,007 | OTD | A | 410 | ki | = | 1.3 | uM | -5.886057 | MOAD | Ki=1.3uM | P05020,P05020 | Dihydroorotase,Dihydroorotase | O=C1NC(C(=O)[O-])=C[C@@H](C(=O)[O-])N1 | 184.107 | -3.9485 | 121.39 | 2 | 13 | 2 | 5 | 0.453219 |
2eg7 | 2.0 | 2,007 | OTD | B | 410 | ki | = | 1.3 | uM | -5.886057 | MOAD | Ki=1.3uM | P05020,P05020 | Dihydroorotase,Dihydroorotase | O=C1NC(C(=O)[O-])=C[C@@H](C(=O)[O-])N1 | 184.107 | -3.9485 | 121.39 | 2 | 13 | 2 | 5 | 0.453219 |
2eg8 | 2.2 | 2,007 | FOT | A | 410 | ki | = | 31.8 | uM | -4.497573 | MOAD | Ki=31.8uM | P05020,P05020 | Dihydroorotase,Dihydroorotase | O=C([O-])c1[nH]c(=O)[nH]c(=O)c1F | 173.079 | -2.4342 | 105.85 | 1 | 12 | 2 | 4 | 0.491798 |
2eg8 | 2.2 | 2,007 | FOT | B | 410 | ki | = | 31.8 | uM | -4.497573 | MOAD | Ki=31.8uM | P05020,P05020 | Dihydroorotase,Dihydroorotase | O=C([O-])c1[nH]c(=O)[nH]c(=O)c1F | 173.079 | -2.4342 | 105.85 | 1 | 12 | 2 | 4 | 0.491798 |
2egh | 2.2 | 2,007 | FOM | A | 1001 | ki | = | 38 | nM | -7.420216 | MOAD | Ki=38.0nM | P45568 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | O=CN(O)CCCP(=O)([O-])[O-] | 181.084 | -1.8622 | 103.73 | 5 | 11 | 1 | 5 | 0.231543 |
2egh | 2.2 | 2,007 | FOM | B | 2001 | ki | = | 38 | nM | -7.420216 | MOAD | Ki=38.0nM | P45568 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | O=CN(O)CCCP(=O)([O-])[O-] | 181.084 | -1.8622 | 103.73 | 5 | 11 | 1 | 5 | 0.231543 |
2ei6 | 2.3 | 2,008 | D92 | A | 700 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | P00742,P00742 | Coagulation factor X, heavy chain,Coagulation factor X, light chain | C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 | 473.022 | 2.3196 | 91.32 | 4 | 32 | 4 | 4 | 0.469367 |
2ei7 | 2.3 | 2,008 | D93 | A | 700 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | P00742,P00742 | Coagulation factor X, heavy chain,Coagulation factor X, light chain | C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 | 473.022 | 2.3196 | 91.32 | 4 | 32 | 4 | 4 | 0.469367 |
2ei8 | 2.1 | 2,008 | DT8 | A | 700 | ki | = | 2.85 | nM | -8.545155 | BindingDB | IC50=2.3nM,Ki=2.85nM | P00742,P00742 | Coagulation factor X, heavy chain,Coagulation factor X, light chain | CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)C1 | 544.101 | 1.6339 | 111.63 | 5 | 37 | 4 | 5 | 0.391782 |
2epn | 1.61 | 2,008 | NGT | B | 2650 | ki | = | 60 | nM | -7.221849 | MOAD | Ki=60.0nM | Q6ST21,Q6ST21 | N-acetyl-beta-D-glucosaminidase,N-acetyl-beta-D-glucosaminidase | CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 219.262 | -1.0408 | 82.28 | 1 | 14 | 3 | 6 | 0.524516 |
2epn | 1.61 | 2,008 | NGT | A | 1650 | ki | = | 60 | nM | -7.221849 | MOAD | Ki=60.0nM | Q6ST21,Q6ST21 | N-acetyl-beta-D-glucosaminidase,N-acetyl-beta-D-glucosaminidase | CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 219.262 | -1.0408 | 82.28 | 1 | 14 | 3 | 6 | 0.524516 |
2er6 | 2.0 | 1,991 | PRO-GLU | I | 1-6 | ki | = | 60 | nM | -7.221849 | MOAD | Ki=60.0nM | P11838 | ENDOTHIAPEPSIN | C[C@@H](O)[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])Cc1ccccc1 | 911.027 | -9.8119 | 382.98 | 29 | 65 | 11 | 12 | 0.020529 |
2er7 | 1.6 | 1,991 | BOC-HIS | I | 1-8 | ic50 | = | 0.7 | nM | -9.154902 | MOAD | ic50=0.7nM | P11838 | ENDOTHIAPEPSIN | CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] | 1,099.325 | 1.3001 | 350.54 | 29 | 79 | 10 | 14 | 0.036671 |
2erz | 2.2 | 2,005 | HFS | E | 351 | ki | = | 2.2 | uM | -5.657577 | MOAD | Ki=2.2uM | P05132,P61926 | cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor, alpha form | O=c1[nH]ccc2c(S(=O)(=O)N3CCC[NH2+]CC3)cccc12 | 308.383 | -0.5141 | 86.85 | 2 | 21 | 2 | 3 | 0.782936 |
2esm | 3.2 | 2,005 | M77 | A | 416 | ki | = | 530 | nM | -6.275724 | BindingDB | Ki=530nM,IC50=180nM | Q13464 | Rho-associated protein kinase 1 | O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1 | 292.384 | 0.1926 | 66.88 | 2 | 20 | 1 | 3 | 0.859215 |
2esm | 3.2 | 2,005 | M77 | B | 416 | ki | = | 530 | nM | -6.275724 | BindingDB | Ki=530nM,IC50=180nM | Q13464 | Rho-associated protein kinase 1 | O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1 | 292.384 | 0.1926 | 66.88 | 2 | 20 | 1 | 3 | 0.859215 |
2etk | 2.96 | 2,005 | HFS | A | 416 | ki | = | 150 | nM | -6.823909 | BindingDB | Ki=150nM | Q13464 | Rho-associated protein kinase 1 | O=c1[nH]ccc2c(S(=O)(=O)N3CCC[NH2+]CC3)cccc12 | 308.383 | -0.5141 | 86.85 | 2 | 21 | 2 | 3 | 0.782936 |
2etk | 2.96 | 2,005 | HFS | B | 416 | ki | = | 150 | nM | -6.823909 | BindingDB | Ki=150nM | Q13464 | Rho-associated protein kinase 1 | O=c1[nH]ccc2c(S(=O)(=O)N3CCC[NH2+]CC3)cccc12 | 308.383 | -0.5141 | 86.85 | 2 | 21 | 2 | 3 | 0.782936 |
2etm | 2.3 | 2,006 | 7PY | A | 131 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | Q05397,Q05397 | Focal adhesion kinase 1,Focal adhesion kinase 1 | COc1cc(Nc2ncc3ccn(-c4ccccn4)c3n2)cc(OC)c1OC | 377.404 | 3.5849 | 83.32 | 6 | 28 | 1 | 8 | 0.549689 |
2etm | 2.3 | 2,006 | 7PY | B | 132 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | Q05397,Q05397 | Focal adhesion kinase 1,Focal adhesion kinase 1 | COc1cc(Nc2ncc3ccn(-c4ccccn4)c3n2)cc(OC)c1OC | 377.404 | 3.5849 | 83.32 | 6 | 28 | 1 | 8 | 0.549689 |
2etr | 2.6 | 2,005 | Y27 | A | 416 | ki | = | 150 | nM | -6.823909 | BindingDB | Ki=150nM,IC50=200nM | Q13464 | Rho-associated protein kinase 1 | C[C@@H]([NH3+])[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1 | 248.35 | 1.4569 | 69.63 | 3 | 18 | 2 | 2 | 0.849822 |
2etr | 2.6 | 2,005 | Y27 | B | 416 | ki | = | 150 | nM | -6.823909 | BindingDB | Ki=150nM,IC50=200nM | Q13464 | Rho-associated protein kinase 1 | C[C@@H]([NH3+])[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1 | 248.35 | 1.4569 | 69.63 | 3 | 18 | 2 | 2 | 0.849822 |
2euf | 3.0 | 2,006 | LQQ | B | 401 | ki | = | 27 | nM | -7.568636 | BindingDB | IC50=16nM,Ki=27nM | Q00534 | Cell division protein kinase 6 | CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cn3)nc2n(C2CCCC2)c1=O | 448.551 | 1.93962 | 109.62 | 5 | 33 | 2 | 8 | 0.574182 |
2eun | 1.7 | 2,006 | LG3 | A | 296 | kd | = | 0.05 | mM | -4.30103 | MOAD | Kd=0.05mM | P00431 | cytochrome c peroxidase | Nc1ccnc(N)n1 | 110.12 | -0.359 | 77.82 | 0 | 8 | 2 | 4 | 0.477761 |
2eup | 1.4 | 2,006 | LG4 | A | 400 | kd | = | 0.04 | mM | -4.39794 | MOAD | Kd=0.04mM | P00431 | cytochrome c peroxidase | Cc1ccc(N)nc1 | 108.144 | 0.97222 | 38.91 | 0 | 8 | 1 | 2 | 0.537512 |
2euq | 1.3 | 2,006 | BVC | A | 401 | kd | = | 0.05 | mM | -4.30103 | MOAD | Kd=0.05mM | P00431 | cytochrome c peroxidase | [NH3+]Cc1ccsc1 | 114.193 | 0.49 | 27.64 | 1 | 7 | 1 | 1 | 0.550055 |
2eva | 2.0 | 2,006 | ADN | A | 498 | kd | = | 4,400 | nM | -5.356547 | BindingDB | Kd=4400nM | O43318 | TAK1 kinase - TAB1 chimera fusion protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
2evc | 1.6 | 2,006 | FC3 | A | 999 | ic50 | = | 0.29 | uM | -6.537602 | MOAD | ic50=0.29uM | P0AE18 | Methionine aminopeptidase | O=C([O-])c1ccc(-c2ccccc2C(F)(F)F)o1 | 255.171 | 2.3289 | 53.27 | 2 | 18 | 0 | 3 | 0.827044 |
2evm | 1.7 | 2,006 | FC2 | A | 999 | ic50 | = | 0.693 | uM | -6.159267 | MOAD | ic50=0.693uM | P0AE18 | Methionine aminopeptidase | O=C([O-])c1ccc(-c2cc(Cl)ccc2Cl)o1 | 256.064 | 2.6169 | 53.27 | 2 | 16 | 0 | 3 | 0.829289 |
2evo | 1.7 | 2,006 | CT0 | A | 503 | ic50 | = | 0.067 | uM | -7.173925 | MOAD | ic50=0.067uM | P0AE18,P0AE18 | Methionine aminopeptidase,Methionine aminopeptidase | O=C(Nc1nccs1)C(=O)NC1CCCC1 | 239.3 | 1.1404 | 71.09 | 2 | 16 | 2 | 4 | 0.760191 |
2evo | 1.7 | 2,006 | CT0 | B | 502 | ic50 | = | 0.067 | uM | -7.173925 | MOAD | ic50=0.067uM | P0AE18 | Methionine aminopeptidase | O=C(Nc1nccs1)C(=O)NC1CCCC1 | 239.3 | 1.1404 | 71.09 | 2 | 16 | 2 | 4 | 0.760191 |
2ew5 | 2.2 | 2,006 | Y12 | A | 200 | ic50 | = | 1.25 | uM | -5.90309 | MOAD | ic50=1.25uM | Q672W7 | peptide deformylase | CC(=O)Oc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OC(C)=O | 367.401 | 2.9093 | 81.7 | 7 | 27 | 1 | 5 | 0.462251 |
2ew6 | 2.2 | 2,006 | Y13 | A | 200 | ic50 | = | 10.8 | uM | -4.966576 | MOAD | ic50=10.8uM | Q672W7 | peptide deformylase | O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 | 299.326 | 2.1755 | 89.79 | 5 | 22 | 4 | 4 | 0.502998 |
2ewb | 1.85 | 2,006 | ZED | A | 2000 | ki | = | 0.8 | uM | -6.09691 | MOAD | Ki=0.8uM | P00727 | Cytosol aminopeptidase | C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-] | 324.447 | 1.064 | 60.44 | 5 | 21 | 1 | 5 | 0.823084 |
2ewn | 2.8 | 2,006 | BTX | A | 501 | kd | = | 1.5 | nM | -8.823909 | BindingDB | Ki=87nM,Kd=1.5nM | P06709,P06709 | BirA bifunctional protein,BirA bifunctional protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O | 558.534 | -0.7449 | 219.03 | 11 | 37 | 5 | 14 | 0.130418 |
2ewn | 2.8 | 2,006 | BTX | B | 500 | kd | = | 1.5 | nM | -8.823909 | BindingDB | Ki=87nM,Kd=1.5nM | P06709,P06709 | BirA bifunctional protein,BirA bifunctional protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O | 558.534 | -0.7449 | 219.03 | 11 | 37 | 5 | 14 | 0.130418 |
2ewp | 2.3 | 2,006 | TXF | D | 504 | ic50 | = | 0.079 | uM | -7.102373 | MOAD | ic50=0.079uM | P62508 | Estrogen-related receptor gamma | C[NH+](C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1 | 418.557 | 3.6471 | 54.13 | 10 | 31 | 3 | 3 | 0.440743 |
2ewp | 2.3 | 2,006 | TXF | E | 505 | ic50 | = | 0.079 | uM | -7.102373 | MOAD | ic50=0.079uM | P62508 | Estrogen-related receptor gamma | C[NH+](C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1 | 418.557 | 3.6471 | 54.13 | 10 | 31 | 3 | 3 | 0.440743 |
2ewp | 2.3 | 2,006 | TXF | B | 502 | ic50 | = | 0.079 | uM | -7.102373 | MOAD | ic50=0.079uM | P62508 | Estrogen-related receptor gamma | C[NH+](C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1 | 418.557 | 3.6471 | 54.13 | 10 | 31 | 3 | 3 | 0.440743 |
2ewp | 2.3 | 2,006 | TXF | A | 501 | ic50 | = | 0.079 | uM | -7.102373 | MOAD | ic50=0.079uM | P62508 | Estrogen-related receptor gamma | C[NH+](C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1 | 418.557 | 3.6471 | 54.13 | 10 | 31 | 3 | 3 | 0.440743 |
2ewp | 2.3 | 2,006 | TXF | C | 503 | ic50 | = | 0.079 | uM | -7.102373 | MOAD | ic50=0.079uM | P62508 | Estrogen-related receptor gamma | C[NH+](C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1 | 418.557 | 3.6471 | 54.13 | 10 | 31 | 3 | 3 | 0.440743 |
2exc | 2.75 | 2,006 | JNK | X | 600 | ic50 | = | 235 | nM | -6.628932 | BindingDB | IC50=235nM | P53779 | Mitogen-activated protein kinase 10 | CO[C@H]1CC[C@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)CC1 | 420.488 | 5.17 | 76.14 | 6 | 31 | 2 | 5 | 0.575358 |
2exx | 2.4 | 2,006 | NAP | A | 3698 | kd | = | 13.5 | uM | -4.869666 | MOAD | Kd=13.5uM | Q9HBL8,Q9HBL8 | HSCARG protein,HSCARG protein | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
2ez7 | 2.0 | 2,006 | DHI | A | 301 | kd | = | 43.5 | uM | -4.361511 | MOAD | Kd=43.5uM | P00918 | Carbonic anhydrase 2 | [NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-] | 155.157 | -2.6874 | 96.45 | 3 | 11 | 2 | 3 | 0.49717 |
2f01 | 0.85 | 2,005 | BTN | A | 5100 | kd | ~ | 0.1 | pM | -13 | MOAD | Kd~0.1pM | 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 |
2f01 | 0.85 | 2,005 | BTQ | A | 5101 | kd | ~ | 0.1 | pM | -13 | MOAD | Kd~0.1pM | 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 |
2f01 | 0.85 | 2,005 | BTN | B | 5200 | kd | ~ | 0.1 | pM | -13 | MOAD | Kd~0.1pM | 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 |
2f01 | 0.85 | 2,005 | BTQ | B | 5201 | kd | ~ | 0.1 | pM | -13 | MOAD | Kd~0.1pM | 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 |
2f0y | 2.7 | 2,006 | 3MN | B | 963 | ic50 | = | 0.09 | nM | -10.045757 | BindingDB | IC50=0.09nM | P49354,P49356 | Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit,Protein farnesyltransferase beta subunit | C[C@@]1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1cccc(C#N)c1 | 463.541 | 4.67788 | 82.23 | 7 | 35 | 0 | 5 | 0.37283 |
2f0y | 2.7 | 2,006 | FPP | B | 1001 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM | P49354,P49356 | Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit,Protein farnesyltransferase beta subunit | CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-] | 379.306 | 2.7359 | 121.78 | 11 | 24 | 0 | 7 | 0.399452 |
2f0z | 2.8 | 2,006 | ZMR | A | 381 | ki | = | 5,700 | nM | -5.244125 | BindingDB | IC50=7800nM,Ki=5700nM | Q9Y3R4 | Sialidase 2 | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+] | 332.313 | -6.7302 | 202.79 | 6 | 23 | 7 | 7 | 0.18204 |
2f10 | 2.9 | 2,006 | BCZ | A | 382 | ki | = | 56,000 | nM | -4.251812 | BindingDB | Ki=56000nM,IC50=70000nM | Q9Y3R4 | Sialidase 2 | CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)[O-])C[C@H]1NC(N)=[NH2+] | 328.413 | -3.2938 | 153.1 | 7 | 23 | 5 | 4 | 0.243729 |
2f14 | 1.71 | 2,006 | FL1 | A | 1270 | kd | = | 0.64 | nM | -9.19382 | MOAD | Kd=0.64nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1 | 588.643 | 2.8104 | 174.79 | 7 | 41 | 4 | 8 | 0.163429 |
2f18 | 1.3 | 2,006 | GB1 | A | 1804 | ic50 | = | 80 | uM | -4.09691 | MOAD | ic50=80.0uM | Q24451 | Alpha-mannosidase II | OC[C@H]([NH2+]C[C@H]1[NH2+]C[C@H](O)[C@@H]1O)c1ccccc1 | 254.33 | -3.0492 | 93.91 | 5 | 18 | 5 | 3 | 0.386373 |
2f1a | 1.45 | 2,006 | GB2 | A | 1804 | ic50 | = | 720 | uM | -3.142668 | MOAD | ic50=720.0uM | Q24451 | alpha-mannosidase II | OC[C@@H]([NH2+]C[C@H]1[NH2+]C[C@H](O)[C@@H]1O)c1ccccc1 | 254.33 | -3.0492 | 93.91 | 5 | 18 | 5 | 3 | 0.386373 |
2f1b | 1.45 | 2,006 | GB3 | A | 1803 | ic50 | = | 1,000 | uM | -3 | MOAD | ic50=1000.0uM | Q24451 | alpha-mannosidase II | C[C@H]1[NH2+][C@H](C[NH2+][C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O | 268.357 | -2.6607 | 93.91 | 5 | 19 | 5 | 3 | 0.40337 |
2f1g | 1.9 | 2,006 | GNF | A | 1002 | ki | = | 0.029 | uM | -7.537602 | MOAD | Ki=0.029uM | P25774,P25774 | Cathepsin S,Cathepsin S | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1 | 436.556 | 4.8156 | 88.42 | 10 | 32 | 3 | 6 | 0.395193 |
2f1g | 1.9 | 2,006 | GNF | B | 1001 | ki | = | 0.029 | uM | -7.537602 | MOAD | Ki=0.029uM | P25774,P25774 | Cathepsin S,Cathepsin S | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1 | 436.556 | 4.8156 | 88.42 | 10 | 32 | 3 | 6 | 0.395193 |
2f25 | 1.95 | 2,006 | DAN | A | 1001 | ki | = | 25,000 | nM | -4.60206 | BindingDB | Ki=25000nM,IC50=37000nM | Q9Y3R4 | Sialidase 2 | 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 |
2f25 | 1.95 | 2,006 | DAN | B | 1002 | ki | = | 25,000 | nM | -4.60206 | BindingDB | Ki=25000nM,IC50=37000nM | Q9Y3R4 | Sialidase 2 | 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 |
2f27 | 2.15 | 2,006 | DAN | B | 1002 | ki | = | 25,000 | nM | -4.60206 | BindingDB | Ki=25000nM,IC50=37000nM | Q9Y3R4 | Sialidase 2 | 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 |
2f27 | 2.15 | 2,006 | DAN | A | 1001 | ki | = | 25,000 | nM | -4.60206 | BindingDB | Ki=25000nM,IC50=37000nM | Q9Y3R4 | Sialidase 2 | 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 |
2f29 | 2.921 | 2,006 | DAN | B | 381 | ki | = | 25,000 | nM | -4.60206 | BindingDB | Ki=25000nM,IC50=37000nM | Q9Y3R4 | Sialidase 2 | 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 |
2f29 | 2.921 | 2,006 | DAN | A | 381 | ki | = | 25,000 | nM | -4.60206 | BindingDB | Ki=25000nM,IC50=37000nM | Q9Y3R4 | Sialidase 2 | 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 |
2f2h | 1.95 | 2,006 | XTG | A | 3015 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P31434,P31434,P31434 | Putative family 31 glucosidase yicI,Putative family 31 glucosidase yicI,Putative family 31 glucosidase yicI | O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CS[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 449.434 | -2.0466 | 192.21 | 6 | 30 | 6 | 12 | 0.206046 |
2f2h | 1.95 | 2,006 | XTG | B | 3016 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P31434,P31434,P31434 | Putative family 31 glucosidase yicI,Putative family 31 glucosidase yicI,Putative family 31 glucosidase yicI | O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CS[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 449.434 | -2.0466 | 192.21 | 6 | 30 | 6 | 12 | 0.206046 |
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