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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5dxh | 3.0 | 2,016 | 5H2 | A | 1101 | ki | = | 1 | nM | -9 | BindingDB | Ki=1.000000nM | P42336 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | COC(=O)Nc1ccc2c(c1)OCCc1cc(-c3nncn3-c3ccccc3Cl)sc1-2 | 452.923 | 5.4294 | 78.27 | 3 | 31 | 1 | 7 | 0.448117 |
5dxh | 3.0 | 2,016 | 5H2 | D | 1101 | ki | = | 1 | nM | -9 | BindingDB | Ki=1.000000nM | P42336 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | COC(=O)Nc1ccc2c(c1)OCCc1cc(-c3nncn3-c3ccccc3Cl)sc1-2 | 452.923 | 5.4294 | 78.27 | 3 | 31 | 1 | 7 | 0.448117 |
5dxt | 2.25 | 2,016 | 5H5 | A | 1101 | ki | = | 0.2 | nM | -9.69897 | MOAD | Ki=0.2nM | P42336 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2 | 382.424 | 2.0345 | 110.08 | 5 | 28 | 1 | 8 | 0.722929 |
5dxu | 2.64 | 2,016 | 5H5 | A | 1101 | ki | = | 6.94 | nM | -8.158641 | BindingDB | Ki=6.94nM | O00329 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2 | 382.424 | 2.0345 | 110.08 | 5 | 28 | 1 | 8 | 0.722929 |
5dy4 | 1.77 | 2,016 | 5GN | A | 402 | ic50 | = | 0.21 | uM | -6.677781 | MOAD | ic50=0.21uM | Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2 | Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccc(Br)cc34)s2)n1 | 499.459 | 5.78724 | 67.77 | 6 | 30 | 1 | 6 | 0.268875 |
5dy5 | 1.95 | 2,016 | 5GR | A | 402 | ic50 | = | 0.163 | uM | -6.787812 | MOAD | ic50=0.163uM | Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2 | Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1 | 557.705 | 5.09034 | 107.71 | 11 | 39 | 1 | 10 | 0.176771 |
5dy7 | 1.69 | 2,016 | 5GT | A | 801 | kd | >= | 200,000 | nM | -3.69897 | BindingDB | Kd=>200000nM | P55201 | Peregrin | O=C1CNc2ccc(C(F)(F)F)cc2N1 | 216.162 | 2.0694 | 41.13 | 0 | 15 | 2 | 2 | 0.69655 |
5dya | 1.65 | 2,016 | 5GV | A | 802 | kd | >= | 200,000 | nM | -3.69897 | BindingDB | Kd=>200000nM | P55201 | Peregrin | CC[C@H]1Nc2ccc(C(=O)[O-])cc2NC1=O | 219.22 | 0.1927 | 81.26 | 2 | 16 | 2 | 4 | 0.743705 |
5dyw | 2.5 | 2,017 | 5HF | A | 601 | ic50 | = | 4.9 | nM | -8.309804 | MOAD | ic50=4.9nM | P06276 | Cholinesterase | COCCN(C[C@@H]1CCC[N@@H+](Cc2ccccc2)C1)S(=O)(=O)c1ccc2ccccc2c1 | 453.628 | 2.972 | 51.05 | 9 | 32 | 1 | 3 | 0.542025 |
5dyw | 2.5 | 2,017 | 5HF | B | 601 | ic50 | = | 4.9 | nM | -8.309804 | MOAD | ic50=4.9nM | P06276,P06276 | Cholinesterase,Cholinesterase | COCCN(C[C@H]1CCC[N@@H+](Cc2ccccc2)C1)S(=O)(=O)c1ccc2ccccc2c1 | 453.628 | 2.972 | 51.05 | 9 | 32 | 1 | 3 | 0.542025 |
5dyz | 1.967 | 2,016 | 140 | C | 502 | kd | = | 0.54 | uM | -6.267606 | MOAD | Kd=0.54uM | P14779 | Bifunctional P-450/NADPH-P450 reductase | CCCCCCCCCCCCCCCC(=O)NCC(=O)[O-] | 312.474 | 3.3338 | 69.23 | 16 | 22 | 1 | 3 | 0.444402 |
5e0f | 1.4 | 2,016 | 5J7 | A | 501 | ki | = | 93.3 | nM | -7.030118 | BindingDB | Ki=93.3nM | P04746 | Pancreatic alpha-amylase | C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | 788.664 | -0.306 | 336.19 | 9 | 56 | 12 | 20 | 0.058787 |
5e13 | 1.34 | 2,015 | 5J9 | A | 201 | ki | = | 57.8 | uM | -4.238072 | MOAD | Ki=57.8uM | P10153 | Non-secretory ribonuclease | Nc1ccn(Cc2cn([C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)nn2)c(=O)n1 | 441.412 | -2.3209 | 210.93 | 5 | 32 | 4 | 15 | 0.256946 |
5e1e | 2.3 | 2,015 | 5JG | A | 1202 | ic50 | = | 0.022 | uM | -7.657577 | MOAD | ic50=0.022uM | P23458,P23458 | Tyrosine-protein kinase JAK1,Tyrosine-protein kinase JAK1 | COc1cc(F)c(-c2nc3c(NCC4CC[NH2+]CC4)c(Cl)cnc3[nH]2)cc1OC | 420.896 | 2.8199 | 88.67 | 6 | 29 | 3 | 5 | 0.570325 |
5e1e | 2.3 | 2,015 | 5JG | B | 1201 | ic50 | = | 0.022 | uM | -7.657577 | MOAD | ic50=0.022uM | P23458 | Tyrosine-protein kinase JAK1 | COc1cc(F)c(-c2nc3c(NCC4CC[NH2+]CC4)c(Cl)cnc3[nH]2)cc1OC | 420.896 | 2.8199 | 88.67 | 6 | 29 | 3 | 5 | 0.570325 |
5e1s | 2.264 | 2,015 | 5JA | A | 1301 | kd | = | 12 | nM | -7.920819 | MOAD | Kd=12.0nM | P06213 | Insulin receptor | COCC[NH+]1CCN(CCn2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccccc3)C[C@H]4C)n2)CC1 | 528.685 | 1.9907 | 90.36 | 9 | 39 | 2 | 9 | 0.343463 |
5e28 | 1.3 | 2,016 | BC5 | A | 302 | ki | = | 12.3 | nM | -7.910095 | MOAD | Ki=12.3nM | P00918 | Carbonic anhydrase 2 | Nc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1 | 248.307 | 1.5832 | 86.18 | 2 | 17 | 2 | 3 | 0.791026 |
5e2k | 1.4 | 2,016 | BX4 | A | 303 | ki | = | 9.3 | nM | -8.031517 | MOAD | Ki=9.3nM | P00918 | Carbonic anhydrase 2 | Nc1cccc(-c2ccc(S(N)(=O)=O)cc2)c1 | 248.307 | 1.5832 | 86.18 | 2 | 17 | 2 | 3 | 0.791026 |
5e2k | 1.4 | 2,016 | BX4 | A | 302 | ki | = | 9.3 | nM | -8.031517 | MOAD | Ki=9.3nM | P00918 | Carbonic anhydrase 2 | Nc1cccc(-c2ccc(S(N)(=O)=O)cc2)c1 | 248.307 | 1.5832 | 86.18 | 2 | 17 | 2 | 3 | 0.791026 |
5e2l | 2.5 | 2,016 | DPN | A | 507 | kd | = | 93 | uM | -4.031517 | MOAD | Kd=93.0uM | O53512,O53512 | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase,3-deoxy-D-arabinoheptulosonate-7-phosphate synthase | [NH3+][C@H](Cc1ccccc1)C(=O)[O-] | 165.192 | -1.4105 | 67.77 | 3 | 12 | 1 | 2 | 0.597536 |
5e2l | 2.5 | 2,016 | DPN | B | 509 | kd | = | 93 | uM | -4.031517 | MOAD | Kd=93.0uM | O53512,O53512 | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase,3-deoxy-D-arabinoheptulosonate-7-phosphate synthase | [NH3+][C@H](Cc1ccccc1)C(=O)[O-] | 165.192 | -1.4105 | 67.77 | 3 | 12 | 1 | 2 | 0.597536 |
5e2m | 1.41 | 2,016 | V14 | A | 302 | kd | = | 59 | nM | -7.229148 | MOAD | Kd=59.0nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F | 444.497 | 2.0421 | 126.56 | 6 | 28 | 3 | 6 | 0.576604 |
5e2m | 1.41 | 2,016 | V14 | B | 302 | kd | = | 59 | nM | -7.229148 | MOAD | Kd=59.0nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F | 444.497 | 2.0421 | 126.56 | 6 | 28 | 3 | 6 | 0.576604 |
5e2n | 1.53 | 2,016 | V14 | A | 307 | kd | = | 0.29 | nM | -9.537602 | MOAD | Kd=0.29nM | Q8N1Q1 | Carbonic anhydrase 13 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F | 444.497 | 2.0421 | 126.56 | 6 | 28 | 3 | 6 | 0.576604 |
5e2n | 1.53 | 2,016 | V14 | B | 306 | kd | = | 0.29 | nM | -9.537602 | MOAD | Kd=0.29nM | Q8N1Q1 | Carbonic anhydrase 13 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F | 444.497 | 2.0421 | 126.56 | 6 | 28 | 3 | 6 | 0.576604 |
5e2o | 2.08 | 2,015 | 5JM | A | 301 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P03951 | Coagulation factor XIa light chain | O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)[O-])cc1 | 515.937 | 2.0586 | 141.93 | 9 | 37 | 2 | 8 | 0.324764 |
5e2p | 2.11 | 2,015 | 7P0 | A | 301 | ki | = | 1.6 | nM | -8.79588 | MOAD | Ki=1.6nM | P03951 | Coagulation factor XIa light chain | O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc2[nH]c(=O)cc(O)c2c1 | 557.998 | 2.5628 | 154.89 | 9 | 40 | 4 | 8 | 0.216966 |
5e2r | 1.6 | 2,015 | 520 | A | 302 | ki | = | 86.2 | nM | -7.064493 | MOAD | Ki=86.2nM | P00918 | Carbonic anhydrase 2 | Nc1ccc(C(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1 | 352.415 | 2.8142 | 103.25 | 4 | 25 | 2 | 4 | 0.556395 |
5e2s | 1.5 | 2,016 | 5CX | A | 302 | ki | = | 0.98 | nM | -9.008774 | MOAD | Ki=0.98nM | P00918 | Carbonic anhydrase 2 | CC(C)c1ccccc1-c1ccc(S(N)(=O)=O)cc1 | 275.373 | 3.1244 | 60.16 | 3 | 19 | 1 | 2 | 0.935149 |
5e3d | 1.71 | 2,016 | 5JL | A | 801 | kd | = | 95 | uM | -4.022276 | MOAD | Kd=95.0uM | P55201 | Peregrin | O=c1[nH]c(=S)[nH]c2[nH]c(=S)[nH]c12 | 200.248 | 0.97138 | 80.23 | 0 | 12 | 4 | 3 | 0.478313 |
5e3g | 1.65 | 2,016 | 5JQ | A | 801 | kd | >= | 50,000 | nM | -4.30103 | BindingDB | Kd=>50000nM | P55201 | Peregrin | O=c1[nH]c2[nH]c(=S)[nH]c(=O)c2[nH]1 | 184.18 | -0.39791 | 97.3 | 0 | 12 | 4 | 3 | 0.419272 |
5e5g | 1.95 | 2,016 | DTR | A | 503 | kd | = | 700 | uM | -3.154902 | MOAD | Kd=700.0uM | O53512,O53512 | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase,3-deoxy-D-arabinoheptulosonate-7-phosphate synthase | [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
5e5g | 1.95 | 2,016 | DTR | A | 504 | kd | = | 700 | uM | -3.154902 | MOAD | Kd=700.0uM | O53512 | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase | [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
5e5g | 1.95 | 2,016 | DTR | B | 506 | kd | = | 700 | uM | -3.154902 | MOAD | Kd=700.0uM | O53512,O53512 | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase,3-deoxy-D-arabinoheptulosonate-7-phosphate synthase | [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
5e5g | 1.95 | 2,016 | DTR | B | 507 | kd | = | 700 | uM | -3.154902 | MOAD | Kd=700.0uM | O53512 | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase | [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
5e6h | 2.238 | 2,015 | AKG | A | 602 | kd | = | 79 | uM | -4.102373 | MOAD | Kd=79.0uM | P29375 | Lysine-specific demethylase 5A | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5e73 | 1.71 | 2,015 | UO1 | A | 2001 | kd | = | 23 | uM | -4.638272 | MOAD | Kd=23.0uM | Q9UIF8 | Bromodomain adjacent to zinc finger domain protein 2B | CC(=O)N(c1cc(O)ccc1C)c1cn(C(C)=O)c2ccccc12 | 322.364 | 4.00002 | 62.54 | 2 | 24 | 1 | 4 | 0.775433 |
5e74 | 1.783 | 2,015 | 5KH | A | 2001 | kd | = | 39 | uM | -4.408935 | MOAD | Kd=39.0uM | Q9UIF8 | Bromodomain adjacent to zinc finger domain protein 2B | CC(=O)n1cc(N(C(=O)c2cccc(C(F)(F)F)c2)c2cc(O)ccc2C)c2ccccc21 | 452.432 | 6.31272 | 62.54 | 3 | 33 | 1 | 4 | 0.396111 |
5e7n | 1.21 | 2,016 | 5KR | A | 201 | kd | = | 30 | uM | -4.522879 | MOAD | Kd=30.0uM | P27694 | Replication protein A 70 kDa DNA-binding subunit | Cc1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1S(=O)(=O)Nc1ccc(Br)cc1 | 488.339 | 3.17412 | 115.4 | 6 | 30 | 2 | 5 | 0.553303 |
5e88 | 1.6 | 2,016 | 5KT | A | 302 | kd | = | 0.065 | uM | -7.187087 | MOAD | Kd=0.065uM | P17931 | Galectin-3 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccsc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccsc3)nn2)[C@H]1O | 624.723 | -0.2798 | 201.26 | 8 | 41 | 6 | 17 | 0.149636 |
5e89 | 1.5 | 2,016 | TD2 | A | 302 | kd | = | 0.014 | uM | -7.853872 | MOAD | Kd=0.014uM | P17931 | Galectin-3 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O | 648.645 | -0.1246 | 201.26 | 8 | 45 | 6 | 15 | 0.147812 |
5e8a | 1.5 | 2,016 | 5KS | A | 302 | kd | = | 0.034 | uM | -7.468521 | MOAD | Kd=0.034uM | P17931 | Galectin-3 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H]1O | 648.645 | -0.1246 | 201.26 | 8 | 45 | 6 | 15 | 0.147812 |
5e8r | 2.55 | 2,015 | 5L6 | A | 1002 | kd | = | 6 | nM | -8.221849 | BindingDB | IC50=4.0nM,Ki=0.8nM,Kd=6nM | Q96LA8 | Protein arginine N-methyltransferase 6 | CC(C)Oc1ccc(-c2c[nH]cc2C[N@@H+](C)CC[NH3+])cc1 | 289.423 | 0.7255 | 57.1 | 7 | 21 | 3 | 1 | 0.69123 |
5e8r | 2.55 | 2,015 | 5L6 | B | 1002 | kd | = | 6 | nM | -8.221849 | BindingDB | IC50=4.0nM,Ki=0.8nM,Kd=6nM | Q96LA8 | Protein arginine N-methyltransferase 6 | CC(C)Oc1ccc(-c2c[nH]cc2C[N@@H+](C)CC[NH3+])cc1 | 289.423 | 0.7255 | 57.1 | 7 | 21 | 3 | 1 | 0.69123 |
5e95 | 1.402 | 2,016 | GDP | A | 201 | kd | = | 15.7 | nM | -7.8041 | MOAD | Kd=15.7nM | P01112 | GTPase HRas | 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 |
5ea4 | 2.3 | 2,015 | 5NM | F | 607 | kd | = | 7.8 | nM | -8.107905 | MOAD | Kd=7.8nM | P03420 | Fusion glycoprotein F0 | CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Br)ccc21 | 504.41 | 3.1281 | 91.78 | 7 | 31 | 0 | 8 | 0.385851 |
5eal | 1.8 | 2,015 | 5ML | A | 401 | kd | = | 720 | nM | -6.142668 | BindingDB | Kd=720nM | P61964,P61964 | WD repeat-containing protein 5,WD repeat-containing protein 5 | Cc1cccc(C(=O)Nc2cc(-c3cnc4ccccc4c3)ccc2N2CC[NH+](C)CC2)c1 | 437.567 | 3.79722 | 49.67 | 4 | 33 | 2 | 3 | 0.510708 |
5eal | 1.8 | 2,015 | 5ML | B | 401 | kd | = | 720 | nM | -6.142668 | BindingDB | Kd=720nM | P61964,P61964 | WD repeat-containing protein 5,WD repeat-containing protein 5 | Cc1cccc(C(=O)Nc2cc(-c3cnc4ccccc4c3)ccc2N2CC[NH+](C)CC2)c1 | 437.567 | 3.79722 | 49.67 | 4 | 33 | 2 | 3 | 0.510708 |
5eb3 | 2.4 | 2,016 | UEG | A | 202 | kd | = | 35.2 | mM | -1.453457 | MOAD | Kd=35.2mM | Q9I4L4 | YfiR | Cc1ncc(CO)c(CO)c1O | 169.18 | 0.08022 | 73.58 | 2 | 12 | 3 | 4 | 0.585831 |
5ebv | 2.2 | 2,016 | 5LR | A | 502 | ic50 | = | 0.238 | uM | -6.623423 | MOAD | ic50=0.238uM | P9WFK7 | Enhanced intracellular survival protein | CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1NCCC[N@H+]1CCc2ccccc2C1 | 430.981 | 2.4338 | 62.97 | 5 | 29 | 2 | 3 | 0.715974 |
5ebz | 4.5 | 2,016 | 5TL | A | 701 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | O15111,O15111 | Inhibitor of nuclear factor kappa-B kinase subunit alpha,Inhibitor of nuclear factor kappa-B kinase subunit alpha | NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N | 367.43 | 2.3491 | 129.27 | 4 | 26 | 3 | 4 | 0.611104 |
5ebz | 4.5 | 2,016 | 5TL | B | 701 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | O15111,O15111 | Inhibitor of nuclear factor kappa-B kinase subunit alpha,Inhibitor of nuclear factor kappa-B kinase subunit alpha | NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N | 367.43 | 2.3491 | 129.27 | 4 | 26 | 3 | 4 | 0.611104 |
5ebz | 4.5 | 2,016 | 5TL | C | 701 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | O15111,O15111 | Inhibitor of nuclear factor kappa-B kinase subunit alpha,Inhibitor of nuclear factor kappa-B kinase subunit alpha | NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N | 367.43 | 2.3491 | 129.27 | 4 | 26 | 3 | 4 | 0.611104 |
5ebz | 4.5 | 2,016 | 5TL | D | 701 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | O15111,O15111 | Inhibitor of nuclear factor kappa-B kinase subunit alpha,Inhibitor of nuclear factor kappa-B kinase subunit alpha | NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N | 367.43 | 2.3491 | 129.27 | 4 | 26 | 3 | 4 | 0.611104 |
5ebz | 4.5 | 2,016 | 5TL | E | 701 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | O15111,O15111 | Inhibitor of nuclear factor kappa-B kinase subunit alpha,Inhibitor of nuclear factor kappa-B kinase subunit alpha | NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N | 367.43 | 2.3491 | 129.27 | 4 | 26 | 3 | 4 | 0.611104 |
5ebz | 4.5 | 2,016 | 5TL | F | 701 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | O15111,O15111 | Inhibitor of nuclear factor kappa-B kinase subunit alpha,Inhibitor of nuclear factor kappa-B kinase subunit alpha | NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N | 367.43 | 2.3491 | 129.27 | 4 | 26 | 3 | 4 | 0.611104 |
5ebz | 4.5 | 2,016 | 5TL | G | 701 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | O15111,O15111 | Inhibitor of nuclear factor kappa-B kinase subunit alpha,Inhibitor of nuclear factor kappa-B kinase subunit alpha | NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N | 367.43 | 2.3491 | 129.27 | 4 | 26 | 3 | 4 | 0.611104 |
5ebz | 4.5 | 2,016 | 5TL | H | 701 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | O15111,O15111 | Inhibitor of nuclear factor kappa-B kinase subunit alpha,Inhibitor of nuclear factor kappa-B kinase subunit alpha | NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N | 367.43 | 2.3491 | 129.27 | 4 | 26 | 3 | 4 | 0.611104 |
5ebz | 4.5 | 2,016 | 5TL | I | 701 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | O15111,O15111 | Inhibitor of nuclear factor kappa-B kinase subunit alpha,Inhibitor of nuclear factor kappa-B kinase subunit alpha | NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N | 367.43 | 2.3491 | 129.27 | 4 | 26 | 3 | 4 | 0.611104 |
5ebz | 4.5 | 2,016 | 5TL | J | 701 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | O15111,O15111 | Inhibitor of nuclear factor kappa-B kinase subunit alpha,Inhibitor of nuclear factor kappa-B kinase subunit alpha | NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N | 367.43 | 2.3491 | 129.27 | 4 | 26 | 3 | 4 | 0.611104 |
5ebz | 4.5 | 2,016 | 5TL | K | 701 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | O15111,O15111 | Inhibitor of nuclear factor kappa-B kinase subunit alpha,Inhibitor of nuclear factor kappa-B kinase subunit alpha | NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N | 367.43 | 2.3491 | 129.27 | 4 | 26 | 3 | 4 | 0.611104 |
5ebz | 4.5 | 2,016 | 5TL | L | 701 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | O15111,O15111 | Inhibitor of nuclear factor kappa-B kinase subunit alpha,Inhibitor of nuclear factor kappa-B kinase subunit alpha | NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N | 367.43 | 2.3491 | 129.27 | 4 | 26 | 3 | 4 | 0.611104 |
5ec4 | 2.21 | 2,016 | 5LQ | A | 502 | ic50 | = | 0.234 | uM | -6.630784 | MOAD | ic50=0.234uM | P9WFK7 | Enhanced intracellular survival protein | CC1=C(c2cccc(Cl)c2)S(=O)(=O)N=C1NCCC[NH+]1CCOCC1 | 384.909 | 0.7077 | 72.2 | 5 | 25 | 2 | 4 | 0.733235 |
5ec9 | 2.3 | 2,016 | 5LO | A | 501 | ec50 | = | 25 | nM | -7.60206 | BindingDB | EC50=25nM | P19793 | Retinoic acid receptor RXR-alpha | CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@@H]1CCC[C@]31c1ccc(C(=O)[O-])cc1 | 389.515 | 4.6301 | 49.36 | 2 | 29 | 0 | 3 | 0.752358 |
5ece | 2.2 | 2,015 | 5N2 | A | 1402 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | O95271 | Tankyrase-1 | N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 | 450.502 | 2.74298 | 105.98 | 4 | 34 | 1 | 6 | 0.512518 |
5ece | 2.2 | 2,015 | 5N2 | B | 1403 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | O95271 | Tankyrase-1 | N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 | 450.502 | 2.74298 | 105.98 | 4 | 34 | 1 | 6 | 0.512518 |
5ece | 2.2 | 2,015 | 5N2 | C | 1403 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | O95271 | Tankyrase-1 | N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 | 450.502 | 2.74298 | 105.98 | 4 | 34 | 1 | 6 | 0.512518 |
5ect | 1.3 | 2,016 | DUP | A | 201 | kd | = | 5.2 | uM | -5.283997 | MOAD | Kd=5.2uM | P9WNS5 | Deoxyuridine 5'-triphosphate nucleotidohydrolase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
5edb | 1.18 | 2,016 | 5M8 | A | 201 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | P15090 | Fatty acid-binding protein, adipocyte | Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-] | 296.733 | 3.22712 | 53.02 | 2 | 21 | 0 | 3 | 0.729351 |
5edc | 1.29 | 2,016 | 5M7 | A | 201 | ki | = | 0.022 | uM | -7.657577 | MOAD | Ki=0.022uM | P15090 | Fatty acid-binding protein, adipocyte | O=C([O-])c1c(N2CCCCC2)nc2ccc(Cl)cc2c1-c1ccccc1 | 365.84 | 3.909 | 56.26 | 3 | 26 | 0 | 4 | 0.705752 |
5edd | 1.97 | 2,016 | DUP | A | 202 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | P9WNS5 | Deoxyuridine 5'-triphosphate nucleotidohydrolase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
5edh | 2.03 | 2,016 | 5MF | A | 803 | ic50 | = | 3.78 | nM | -8.422508 | BindingDB | IC50=3.78nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | CCc1cnc(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc12 | 340.435 | 1.50902 | 77.03 | 5 | 25 | 0 | 8 | 0.700566 |
5edh | 2.03 | 2,016 | 5MF | B | 803 | ic50 | = | 3.78 | nM | -8.422508 | BindingDB | IC50=3.78nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | CCc1cnc(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc12 | 340.435 | 1.50902 | 77.03 | 5 | 25 | 0 | 8 | 0.700566 |
5edh | 2.03 | 2,016 | 5MF | C | 803 | ic50 | = | 3.78 | nM | -8.422508 | BindingDB | IC50=3.78nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | CCc1cnc(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc12 | 340.435 | 1.50902 | 77.03 | 5 | 25 | 0 | 8 | 0.700566 |
5edh | 2.03 | 2,016 | 5MF | D | 803 | ic50 | = | 3.78 | nM | -8.422508 | BindingDB | IC50=3.78nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | CCc1cnc(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc12 | 340.435 | 1.50902 | 77.03 | 5 | 25 | 0 | 8 | 0.700566 |
5edi | 2.2 | 2,016 | 5M9 | A | 803 | ic50 | = | 0.3 | nM | -9.522879 | MOAD | ic50=0.3nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1cc(Cl)c(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc12 | 359.865 | 2.51344 | 64.14 | 4 | 25 | 0 | 7 | 0.715795 |
5edi | 2.2 | 2,016 | 5M9 | B | 803 | ic50 | = | 0.3 | nM | -9.522879 | MOAD | ic50=0.3nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1cc(Cl)c(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc12 | 359.865 | 2.51344 | 64.14 | 4 | 25 | 0 | 7 | 0.715795 |
5edi | 2.2 | 2,016 | 5M9 | C | 803 | ic50 | = | 0.3 | nM | -9.522879 | MOAD | ic50=0.3nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1cc(Cl)c(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc12 | 359.865 | 2.51344 | 64.14 | 4 | 25 | 0 | 7 | 0.715795 |
5edi | 2.2 | 2,016 | 5M9 | D | 803 | ic50 | = | 0.3 | nM | -9.522879 | MOAD | ic50=0.3nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1cc(Cl)c(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc12 | 359.865 | 2.51344 | 64.14 | 4 | 25 | 0 | 7 | 0.715795 |
5edl | 1.95 | 2,016 | VIB | A | 201 | kd | = | 4.5 | nM | -8.346787 | MOAD | Kd=4.5nM | O34738 | Putative HMP/thiamine permease protein YkoE | Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 | 265.362 | 0.60774 | 75.91 | 4 | 18 | 2 | 5 | 0.794127 |
5edq | 2.8 | 2,015 | 5N3 | A | 1101 | ki | = | 1.5 | nM | -8.823909 | BindingDB | Ki=1.5nM | P00533 | Epidermal growth factor receptor | CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3cn[nH]c3)nc21 | 381.827 | 3.9053 | 104.4 | 3 | 27 | 3 | 6 | 0.496725 |
5edr | 2.6 | 2,015 | 5N4 | A | 1101 | ki | = | 34 | nM | -7.468521 | BindingDB | Ki=34nM | P00533 | Epidermal growth factor receptor | Cn1nccc1-c1nc(Nc2n[nH]c3ccccc23)c2c(n1)C(C)(C)OC2 | 361.409 | 3.2623 | 93.54 | 3 | 27 | 2 | 7 | 0.581663 |
5edt | 2.45 | 2,016 | 5MK | A | 402 | kd | = | 3.4 | mM | -2.468521 | MOAD | Kd=3.4mM | P0A515 | Cytochrome P450 121 | NC(=O)c1cc(Cl)ccc1N | 170.599 | 1.0211 | 69.11 | 1 | 11 | 2 | 2 | 0.618256 |
5ee7 | 2.5 | 2,016 | 5MV | A | 1201 | kd | = | 0.62 | nM | -9.207608 | MOAD | Kd=0.62nM | null | null | COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)[O-])cc3)ccc2c1 | 587.483 | 6.1648 | 96.28 | 9 | 41 | 1 | 6 | 0.222799 |
5ef7 | 1.9 | 2,016 | 5OJ | A | 804 | ki | = | 1 | nM | -9 | MOAD | Ki=1.0nM | F8W4B7,F8W4B7 | Hdac6 protein,Hdac6 protein | O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1 | 314.341 | 1.3736 | 89.87 | 6 | 23 | 3 | 4 | 0.554798 |
5ef7 | 1.9 | 2,016 | 5OJ | B | 804 | ki | = | 1 | nM | -9 | MOAD | Ki=1.0nM | F8W4B7 | Hdac6 protein | O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1 | 314.341 | 1.3736 | 89.87 | 6 | 23 | 3 | 4 | 0.554798 |
5efa | 1.9 | 2,015 | MGT | A | 501 | kd | = | 14.7 | uM | -4.832683 | MOAD | Kd=14.7uM | Q9QLL6 | Polymerase basic protein 2 | CN1CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 535.192 | -5.1722 | 299.08 | 8 | 33 | 4 | 18 | 0.226062 |
5efc | 1.9 | 2,015 | GTP | A | 501 | kd | = | 14.1 | uM | -4.850781 | MOAD | Kd=14.1uM | Q9QLL6 | Polymerase basic protein 2 | Nc1nc2c(ncn2[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 | 519.149 | -4.8637 | 310.42 | 8 | 32 | 4 | 18 | 0.237484 |
5efh | 2.162 | 2,016 | FKS | A | 2004 | ki | = | 0.8 | uM | -6.09691 | MOAD | Ki=0.8uM | F8W4B7 | Hdac6 protein | [NH3+]CCC[NH2+]CCCCCC(O)(O)C(F)(F)F | 260.3 | -1.0146 | 84.71 | 9 | 17 | 4 | 2 | 0.316095 |
5efh | 2.162 | 2,016 | FKS | D | 2004 | ki | = | 0.8 | uM | -6.09691 | MOAD | Ki=0.8uM | F8W4B7 | Hdac6 protein | [NH3+]CCC[NH2+]CCCCCC(O)(O)C(F)(F)F | 260.3 | -1.0146 | 84.71 | 9 | 17 | 4 | 2 | 0.316095 |
5eg2 | 1.55 | 2,016 | SAH | A | 401 | ic50 | = | 30,000 | nM | -4.522879 | BindingDB | IC50=30000nM | Q8WTS6,Q12962 | Histone-lysine N-methyltransferase SETD7,Transcription initiation factor TFIID subunit 10 | 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 |
5eg4 | 1.32 | 2,016 | 5N7 | A | 504 | ki | = | 21 | nM | -7.677781 | MOAD | Ki=21.0nM | P00760 | Cationic trypsin | NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CC[NH+]3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)NC4CCCCC4)C(=O)N2)CC3)cc1 | 831.057 | -1.266 | 233.89 | 8 | 59 | 9 | 7 | 0.097994 |
5ega | 2.15 | 2,016 | GK0 | A | 303 | ic50 | = | 8.7 | uM | -5.060481 | MOAD | ic50=8.7uM | C3W5S0 | Polymerase acidic protein | O=C(N/N=C/c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | 320.257 | 0.6841 | 162.84 | 3 | 23 | 7 | 8 | 0.248245 |
5egm | 1.841 | 2,015 | 5NY | A | 303 | ki | = | 2.4 | nM | -8.619789 | MOAD | Ki=2.4nM | P00740,P00740 | Coagulation factor IX,Coagulation factor IX | Cc1ccc2c(c1)c(-c1nnn[nH]1)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1 | 550.026 | 4.63562 | 119.2 | 5 | 40 | 2 | 8 | 0.323309 |
5egs | 2.15 | 2,016 | 5NR | A | 402 | kd | = | 0.97 | uM | -6.013228 | MOAD | Kd=0.97uM | Q96LA8 | Protein arginine N-methyltransferase 6 | [NH3+]CC[N@H+]1CC[C@@H](Cc2ccccc2)CC1 | 220.36 | -0.2341 | 32.08 | 4 | 16 | 2 | 0 | 0.70231 |
5egs | 2.15 | 2,016 | 5NR | A | 403 | kd | = | 0.97 | uM | -6.013228 | MOAD | Kd=0.97uM | Q96LA8 | Protein arginine N-methyltransferase 6 | [NH3+]CC[N@H+]1CC[C@H](Cc2ccccc2)CC1 | 220.36 | -0.2341 | 32.08 | 4 | 16 | 2 | 0 | 0.70231 |
5egs | 2.15 | 2,016 | 5NR | B | 402 | kd | = | 0.97 | uM | -6.013228 | MOAD | Kd=0.97uM | Q96LA8 | Protein arginine N-methyltransferase 6 | [NH3+]CC[N@H+]1CC[C@@H](Cc2ccccc2)CC1 | 220.36 | -0.2341 | 32.08 | 4 | 16 | 2 | 0 | 0.70231 |
5egs | 2.15 | 2,016 | 5NR | C | 402 | kd | = | 0.97 | uM | -6.013228 | MOAD | Kd=0.97uM | Q96LA8 | Protein arginine N-methyltransferase 6 | [NH3+]CC[N@H+]1CC[C@@H](Cc2ccccc2)CC1 | 220.36 | -0.2341 | 32.08 | 4 | 16 | 2 | 0 | 0.70231 |
5egs | 2.15 | 2,016 | 5NR | C | 403 | kd | = | 0.97 | uM | -6.013228 | MOAD | Kd=0.97uM | Q96LA8 | Protein arginine N-methyltransferase 6 | [NH3+]CC[N@H+]1CC[C@H](Cc2ccccc2)CC1 | 220.36 | -0.2341 | 32.08 | 4 | 16 | 2 | 0 | 0.70231 |
5egs | 2.15 | 2,016 | 5NR | D | 402 | kd | = | 0.97 | uM | -6.013228 | MOAD | Kd=0.97uM | Q96LA8 | Protein arginine N-methyltransferase 6 | [NH3+]CC[N@H+]1CC[C@@H](Cc2ccccc2)CC1 | 220.36 | -0.2341 | 32.08 | 4 | 16 | 2 | 0 | 0.70231 |
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