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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1tyr | 1.8 | 1,995 | 9CR | A | 131 | kd | = | 0.1 | uM | -7 | MOAD | Kd=0.1uM | P02766,P02766 | TRANSTHYRETIN,TRANSTHYRETIN | CC1=C(C=C/C(C)=C/C=C/C(C)=C\C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
1tyr | 1.8 | 1,995 | 9CR | B | 130 | kd | = | 0.1 | uM | -7 | MOAD | Kd=0.1uM | P02766,P02766 | TRANSTHYRETIN,TRANSTHYRETIN | CC1=C(C=C/C(C)=C/C=C/C(C)=C\C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
1tys | 1.8 | 1,994 | DHF | A | 566 | kd | = | 3.27 | uM | -5.485452 | MOAD | Kd=3.27uM | P0A884 | THYMIDYLATE SYNTHASE | Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)=N2 | 441.404 | -2.6594 | 217.55 | 9 | 32 | 5 | 11 | 0.271815 |
1tze | 2.1 | 1,997 | LYS-NH2 | I | 1-8 | ic50 | = | 0.148 | uM | -6.829738 | MOAD | ic50=0.148uM | P62993 | GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2 | CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(C)C)C(N)=O | 945.025 | -4.2103 | 379.69 | 26 | 66 | 9 | 12 | 0.032035 |
1u1b | 2.0 | 2,005 | PAX | A | 901 | kd | = | 16 | nM | -7.79588 | MOAD | Kd=16.0nM | P61823,P61823 | Ribonuclease, pancreatic,Ribonuclease, pancreatic | Cc1cn([C@H]2C[C@H](O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O | 805.329 | -5.77268 | 415.96 | 14 | 51 | 3 | 26 | 0.127732 |
1u1b | 2.0 | 2,005 | PAX | B | 902 | kd | = | 16 | nM | -7.79588 | MOAD | Kd=16.0nM | P61823 | Ribonuclease, pancreatic | Cc1cn([C@H]2C[C@H](O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O | 805.329 | -5.77268 | 415.96 | 14 | 51 | 3 | 26 | 0.127732 |
1u1c | 2.2 | 2,005 | BAU | F | 5051 | ki | ~ | 4,300 | nM | -5.366532 | MOAD | Ki~4300.0nM | P12758,P12758 | Uridine phosphorylase,Uridine phosphorylase | O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1 | 276.292 | 0.0938 | 84.32 | 6 | 20 | 2 | 5 | 0.732553 |
1u1c | 2.2 | 2,005 | BAU | E | 5041 | ki | ~ | 4,300 | nM | -5.366532 | MOAD | Ki~4300.0nM | P12758,P12758 | Uridine phosphorylase,Uridine phosphorylase | O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1 | 276.292 | 0.0938 | 84.32 | 6 | 20 | 2 | 5 | 0.732553 |
1u1c | 2.2 | 2,005 | BAU | A | 5400 | ki | ~ | 4,300 | nM | -5.366532 | MOAD | Ki~4300.0nM | P12758,P12758 | Uridine phosphorylase,Uridine phosphorylase | O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1 | 276.292 | 0.0938 | 84.32 | 6 | 20 | 2 | 5 | 0.732553 |
1u1c | 2.2 | 2,005 | BAU | C | 5021 | ki | ~ | 4,300 | nM | -5.366532 | MOAD | Ki~4300.0nM | P12758,P12758 | Uridine phosphorylase,Uridine phosphorylase | O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1 | 276.292 | 0.0938 | 84.32 | 6 | 20 | 2 | 5 | 0.732553 |
1u1c | 2.2 | 2,005 | BAU | D | 5031 | ki | ~ | 4,300 | nM | -5.366532 | MOAD | Ki~4300.0nM | P12758,P12758 | Uridine phosphorylase,Uridine phosphorylase | O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1 | 276.292 | 0.0938 | 84.32 | 6 | 20 | 2 | 5 | 0.732553 |
1u1c | 2.2 | 2,005 | BAU | B | 5011 | ki | ~ | 4,300 | nM | -5.366532 | MOAD | Ki~4300.0nM | P12758,P12758 | Uridine phosphorylase,Uridine phosphorylase | O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1 | 276.292 | 0.0938 | 84.32 | 6 | 20 | 2 | 5 | 0.732553 |
1u1f | 2.3 | 2,005 | 183 | A | 3300 | ki | ~ | 680 | nM | -6.167491 | MOAD | Ki~680.0nM | P12758,P12758 | Uridine phosphorylase,Uridine phosphorylase | O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(OCc2ccccc2)c1 | 382.416 | 1.6728 | 93.55 | 9 | 28 | 2 | 6 | 0.549344 |
1u1f | 2.3 | 2,005 | 183 | B | 4300 | ki | ~ | 680 | nM | -6.167491 | MOAD | Ki~680.0nM | P12758,P12758 | Uridine phosphorylase,Uridine phosphorylase | O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(OCc2ccccc2)c1 | 382.416 | 1.6728 | 93.55 | 9 | 28 | 2 | 6 | 0.549344 |
1u1f | 2.3 | 2,005 | 183 | C | 5300 | ki | ~ | 680 | nM | -6.167491 | MOAD | Ki~680.0nM | P12758,P12758 | Uridine phosphorylase,Uridine phosphorylase | O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(OCc2ccccc2)c1 | 382.416 | 1.6728 | 93.55 | 9 | 28 | 2 | 6 | 0.549344 |
1u1f | 2.3 | 2,005 | 183 | D | 6300 | ki | ~ | 680 | nM | -6.167491 | MOAD | Ki~680.0nM | P12758,P12758 | Uridine phosphorylase,Uridine phosphorylase | O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(OCc2ccccc2)c1 | 382.416 | 1.6728 | 93.55 | 9 | 28 | 2 | 6 | 0.549344 |
1u1f | 2.3 | 2,005 | 183 | E | 7300 | ki | ~ | 680 | nM | -6.167491 | MOAD | Ki~680.0nM | P12758,P12758 | Uridine phosphorylase,Uridine phosphorylase | O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(OCc2ccccc2)c1 | 382.416 | 1.6728 | 93.55 | 9 | 28 | 2 | 6 | 0.549344 |
1u1f | 2.3 | 2,005 | 183 | F | 8300 | ki | ~ | 680 | nM | -6.167491 | MOAD | Ki~680.0nM | P12758,P12758 | Uridine phosphorylase,Uridine phosphorylase | O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(OCc2ccccc2)c1 | 382.416 | 1.6728 | 93.55 | 9 | 28 | 2 | 6 | 0.549344 |
1u1w | 1.35 | 2,004 | 3HA | A | 700 | kd | = | 1.4 | uM | -5.853872 | MOAD | Kd=1.4uM | Q51792,Q51792 | Phenazine biosynthesis protein phzF,Phenazine biosynthesis protein phzF | Nc1c(O)cccc1C(=O)[O-] | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
1u1w | 1.35 | 2,004 | 3HA | B | 701 | kd | = | 1.4 | uM | -5.853872 | MOAD | Kd=1.4uM | Q51792,Q51792 | Phenazine biosynthesis protein phzF,Phenazine biosynthesis protein phzF | Nc1c(O)cccc1C(=O)[O-] | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.412737 |
1u21 | 1.69 | 2,005 | P2C | A | 211 | kd | = | 5 | nM | -8.30103 | MOAD | Kd=5.0nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1ccccc1Nc1cc(Cl)c(OOO)c(Cl)c1 | 329.115 | 2.8839 | 90.85 | 5 | 21 | 2 | 6 | 0.647395 |
1u21 | 1.69 | 2,005 | P2C | B | 221 | kd | = | 5 | nM | -8.30103 | MOAD | Kd=5.0nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1ccccc1Nc1cc(Cl)c(OOO)c(Cl)c1 | 329.115 | 2.8839 | 90.85 | 5 | 21 | 2 | 6 | 0.647395 |
1u2y | 1.95 | 2,004 | GOX | A | 499 | ki | = | 18 | mM | -1.744727 | MOAD | Ki=18.0mM | P04746 | Alpha-amylase, pancreatic | OC[C@H]1NC(=NO)[C@H](O)[C@@H](O)[C@@H]1O | 192.171 | -3.1791 | 125.54 | 1 | 13 | 6 | 6 | 0.192058 |
1u30 | 1.9 | 2,004 | GOX | A | 500 | ki | = | 1.8 | mM | -2.744727 | MOAD | Ki=1.8mM | P04746 | Alpha-amylase, pancreatic | OC[C@H]1NC(=NO)[C@H](O)[C@@H](O)[C@@H]1O | 192.171 | -3.1791 | 125.54 | 1 | 13 | 6 | 6 | 0.192058 |
1u32 | 2.0 | 2,004 | OKA | A | 501 | ic50 | = | 97 | nM | -7.013228 | MOAD | ic50=97.0nM | P36873 | Serine/threonine protein phosphatase PP1-gamma catalytic subunit | C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)[O-])CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C | 804.007 | 3.8789 | 185.66 | 10 | 57 | 4 | 13 | 0.233702 |
1u33 | 1.95 | 2,004 | LM2 | A | 500 | ki | = | 25 | uM | -4.60206 | MOAD | Ki=25.0uM | P04746 | Alpha-amylase, pancreatic | CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(=NO)N[C@@H]3CO)O[C@@H]2CO)O[C@@H]1CO | 530.48 | -6.8766 | 272.84 | 8 | 36 | 11 | 16 | 0.102709 |
1u3d | 2.45 | 2,004 | ANP | A | 511 | kd | = | 75 | uM | -4.124939 | MOAD | Kd=75.0uM | Q43125 | Cryptochrome 1 apoprotein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 502.166 | -4.584 | 293.25 | 8 | 31 | 4 | 17 | 0.246841 |
1u3q | 2.4 | 2,005 | 272 | A | 501 | ic50 | = | 3.5 | nM | -8.455932 | MOAD | ic50=3.5nM | Q92731 | Estrogen receptor beta | Oc1ccc(-c2noc3cc(O)ccc23)c(O)c1 | 243.218 | 2.6116 | 86.72 | 1 | 18 | 3 | 5 | 0.611148 |
1u3q | 2.4 | 2,005 | 272 | B | 501 | ic50 | = | 3.5 | nM | -8.455932 | MOAD | ic50=3.5nM | Q92731 | Estrogen receptor beta | Oc1ccc(-c2noc3cc(O)ccc23)c(O)c1 | 243.218 | 2.6116 | 86.72 | 1 | 18 | 3 | 5 | 0.611148 |
1u3q | 2.4 | 2,005 | 272 | C | 501 | ic50 | = | 3.5 | nM | -8.455932 | MOAD | ic50=3.5nM | Q92731 | Estrogen receptor beta | Oc1ccc(-c2noc3cc(O)ccc23)c(O)c1 | 243.218 | 2.6116 | 86.72 | 1 | 18 | 3 | 5 | 0.611148 |
1u3q | 2.4 | 2,005 | 272 | D | 501 | ic50 | = | 3.5 | nM | -8.455932 | MOAD | ic50=3.5nM | Q92731 | Estrogen receptor beta | Oc1ccc(-c2noc3cc(O)ccc23)c(O)c1 | 243.218 | 2.6116 | 86.72 | 1 | 18 | 3 | 5 | 0.611148 |
1u3r | 2.21 | 2,005 | 338 | A | 201 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | Q92731 | Estrogen receptor beta | Oc1ccc2nc(-c3cccc4c(O)cccc34)oc2c1 | 277.279 | 4.0592 | 66.49 | 1 | 21 | 2 | 4 | 0.550326 |
1u3r | 2.21 | 2,005 | 338 | B | 202 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | Q92731 | Estrogen receptor beta | Oc1ccc2nc(-c3cccc4c(O)cccc34)oc2c1 | 277.279 | 4.0592 | 66.49 | 1 | 21 | 2 | 4 | 0.550326 |
1u3s | 2.5 | 2,005 | 797 | A | 201 | ic50 | = | 1.4 | nM | -8.853872 | MOAD | ic50=1.4nM | Q92731 | Estrogen receptor beta | Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1 | 277.279 | 4.0592 | 66.49 | 1 | 21 | 2 | 4 | 0.550326 |
1u3s | 2.5 | 2,005 | 797 | B | 202 | ic50 | = | 1.4 | nM | -8.853872 | MOAD | ic50=1.4nM | Q92731 | Estrogen receptor beta | Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1 | 277.279 | 4.0592 | 66.49 | 1 | 21 | 2 | 4 | 0.550326 |
1u3t | 2.49 | 2,004 | CCB | A | 1378 | ki | = | 0.36 | uM | -6.443697 | MOAD | Ki=0.36uM | P07327,P07327 | Alcohol dehydrogenase alpha chain,Alcohol dehydrogenase alpha chain | O=CN(C1CCCC1)C1CCC1 | 167.252 | 1.9399 | 20.31 | 3 | 12 | 0 | 1 | 0.588147 |
1u3t | 2.49 | 2,004 | CCB | B | 2378 | ki | = | 0.36 | uM | -6.443697 | MOAD | Ki=0.36uM | P07327,P07327 | Alcohol dehydrogenase alpha chain,Alcohol dehydrogenase alpha chain | O=CN(C1CCCC1)C1CCC1 | 167.252 | 1.9399 | 20.31 | 3 | 12 | 0 | 1 | 0.588147 |
1u3u | 1.6 | 2,004 | BNF | A | 1378 | ki | = | 0.33 | uM | -6.481486 | MOAD | Ki=0.33uM | P00325,P00325 | Alcohol dehydrogenase beta chain,Alcohol dehydrogenase beta chain | O=CNCc1ccccc1 | 135.166 | 0.9326 | 29.1 | 3 | 10 | 1 | 1 | 0.613662 |
1u3u | 1.6 | 2,004 | BNF | B | 2378 | ki | = | 0.33 | uM | -6.481486 | MOAD | Ki=0.33uM | P00325,P00325 | Alcohol dehydrogenase beta chain,Alcohol dehydrogenase beta chain | O=CNCc1ccccc1 | 135.166 | 0.9326 | 29.1 | 3 | 10 | 1 | 1 | 0.613662 |
1u3v | 1.65 | 2,004 | HPL | A | 1378 | ki | = | 0.33 | uM | -6.481486 | MOAD | Ki=0.33uM | P00325,P00325 | Alcohol dehydrogenase beta chain,Alcohol dehydrogenase beta chain | CCCCCCCNC=O | 143.23 | 1.7028 | 29.1 | 7 | 10 | 1 | 1 | 0.42632 |
1u3v | 1.65 | 2,004 | HPL | B | 2378 | ki | = | 0.33 | uM | -6.481486 | MOAD | Ki=0.33uM | P00325,P00325 | Alcohol dehydrogenase beta chain,Alcohol dehydrogenase beta chain | CCCCCCCNC=O | 143.23 | 1.7028 | 29.1 | 7 | 10 | 1 | 1 | 0.42632 |
1u3w | 1.45 | 2,004 | FXY | A | 1378 | ki | = | 0.41 | uM | -6.387216 | MOAD | Ki=0.41uM | P00326,P00326 | Alcohol dehydrogenase gamma chain,Alcohol dehydrogenase gamma chain | CCCCCC[C@@H](C)NC=O | 157.257 | 2.0913 | 29.1 | 7 | 11 | 1 | 1 | 0.444737 |
1u3w | 1.45 | 2,004 | FXY | B | 2378 | ki | = | 0.41 | uM | -6.387216 | MOAD | Ki=0.41uM | P00326,P00326 | Alcohol dehydrogenase gamma chain,Alcohol dehydrogenase gamma chain | CCCCCC[C@@H](C)NC=O | 157.257 | 2.0913 | 29.1 | 7 | 11 | 1 | 1 | 0.444737 |
1u59 | 2.3 | 2,004 | STU | A | 100 | ic50 | = | 55.8 | nM | -7.253366 | MOAD | ic50=55.8nM | P43403 | Tyrosine-protein kinase ZAP-70 | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 467.549 | 3.3278 | 74.03 | 2 | 35 | 2 | 5 | 0.418357 |
1u65 | 2.61 | 2,005 | CP0 | A | 603 | ki | = | 26 | nM | -7.585027 | BindingDB | Ki=26nM | P04058 | Acetylcholinesterase | CCc1c2c(nc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC | 587.697 | 2.674 | 115.4 | 4 | 43 | 2 | 8 | 0.35302 |
1u6q | 2.02 | 2,004 | 745 | A | 245 | ki | = | 1,259 | nM | -5.899974 | BindingDB | Ki=1259nM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])c1ccc2cc([C@@H]3C[C@H]3c3ccccc3)ccc2c1 | 287.386 | 2.5753 | 51.61 | 3 | 22 | 2 | 0 | 0.564387 |
1u70 | 2.5 | 2,005 | MTX | A | 187 | ki | = | 230 | nM | -6.638272 | MOAD | Ki=230.0nM | P00375 | Dihydrofolate reductase | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1u71 | 2.2 | 2,005 | MXA | A | 187 | ki | = | 0.025 | nM | -10.60206 | BindingDB | IC50=0.61nM,Ki=0.025nM | P00374 | Dihydrofolate reductase | COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 325.372 | 2.10562 | 109.17 | 4 | 24 | 2 | 7 | 0.755642 |
1u72 | 1.9 | 2,005 | MTX | A | 188 | kd | = | 0.0034 | nM | -11.468521 | MOAD | Kd=0.0034nM | P00374 | Dihydrofolate reductase | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1u7t | 2.0 | 2,004 | TDT | A | 501 | ic50 | = | 92 | nM | -7.036212 | MOAD | ic50=92.0nM | Q99714,Q99714,Q99714 | 3-hydroxyacyl-CoA dehydrogenase type II,3-hydroxyacyl-CoA dehydrogenase type II,3-hydroxyacyl-CoA dehydrogenase type II | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=C[C@@H]1n1cc2c(=S)n([C@H](C(=O)N3CCCCCC3)c3ccccc3)cnc2n1 | 1,028.892 | -0.83151 | 379.23 | 15 | 70 | 6 | 26 | 0.055027 |
1u7t | 2.0 | 2,004 | NAD | B | 502 | ki | = | 425 | uM | -3.371611 | MOAD | Ki=425.0uM | Q99714,Q99714 | 3-hydroxyacyl-CoA dehydrogenase type II,3-hydroxyacyl-CoA dehydrogenase type II | 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](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
1u7t | 2.0 | 2,004 | TDT | C | 503 | ic50 | = | 92 | nM | -7.036212 | MOAD | ic50=92.0nM | Q99714,Q99714,Q99714 | 3-hydroxyacyl-CoA dehydrogenase type II,3-hydroxyacyl-CoA dehydrogenase type II,3-hydroxyacyl-CoA dehydrogenase type II | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=C[C@@H]1n1cc2c(=S)n([C@H](C(=O)N3CCCCCC3)c3ccccc3)cnc2n1 | 1,028.892 | -0.83151 | 379.23 | 15 | 70 | 6 | 26 | 0.055027 |
1u7t | 2.0 | 2,004 | TDT | D | 504 | ic50 | = | 92 | nM | -7.036212 | MOAD | ic50=92.0nM | Q99714,Q99714,Q99714 | 3-hydroxyacyl-CoA dehydrogenase type II,3-hydroxyacyl-CoA dehydrogenase type II,3-hydroxyacyl-CoA dehydrogenase type II | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=C[C@@H]1n1cc2c(=S)n([C@H](C(=O)N3CCCCCC3)c3ccccc3)cnc2n1 | 1,028.892 | -0.83151 | 379.23 | 15 | 70 | 6 | 26 | 0.055027 |
1u9e | 2.4 | 2,005 | 397 | B | 202 | ic50 | = | 5.7 | nM | -8.244125 | MOAD | ic50=5.7nM | Q92731 | Estrogen receptor beta | Oc1ccc(-c2cc3cc(O)ccc3o2)cc1 | 226.231 | 3.511 | 53.6 | 1 | 17 | 2 | 3 | 0.667147 |
1u9e | 2.4 | 2,005 | 397 | A | 201 | ic50 | = | 5.7 | nM | -8.244125 | MOAD | ic50=5.7nM | Q92731 | Estrogen receptor beta | Oc1ccc(-c2cc3cc(O)ccc3o2)cc1 | 226.231 | 3.511 | 53.6 | 1 | 17 | 2 | 3 | 0.667147 |
1u9l | 1.9 | 2,004 | ASN-LEU | C | 34-40 | kd | = | 3.55 | uM | -5.449772 | MOAD | Kd=3.55uM | P0AFF6,P0AFF6 | Transcription elongation protein nusA,Transcription elongation protein nusA | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)[O-] | 812.991 | -6.7886 | 360.54 | 25 | 57 | 11 | 10 | 0.023289 |
1u9q | 2.3 | 2,005 | 186 | X | 300 | ki | = | 1,102.9 | nM | -5.957464 | MOAD | Ki=1102.9nM | P25779 | cruzipain | C[C@@H](C=CC(=O)C=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 | 408.454 | 2.353 | 101.57 | 10 | 30 | 2 | 5 | 0.357003 |
1ua4 | 1.9 | 2,004 | AMP | A | 1456 | ki | ~ | 0.06 | mM | -4.221849 | MOAD | Ki~0.06mM | Q9V2Z6 | ADP-dependent glucokinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
1uad | 2.1 | 2,003 | GNP | A | 200 | kd | = | 0 | M | -6.860937 | MOAD | Ka=7260000.0M^-1 | P11233,O54921 | Ras-related protein Ral-A,Exocyst complex component Sec5 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.165 | -5.2907 | 313.22 | 8 | 32 | 5 | 17 | 0.203675 |
1uad | 2.1 | 2,003 | GNP | B | 1200 | kd | = | 0 | M | -6.860937 | MOAD | Ka=7260000.0M^-1 | P11233,O54921 | Ras-related protein Ral-A,Exocyst complex component Sec5 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.165 | -5.2907 | 313.22 | 8 | 32 | 5 | 17 | 0.203675 |
1ucn | 2.0 | 2,003 | ADP | A | 1160 | kd | = | 6 | uM | -5.221849 | MOAD | Kd=6.0uM | P15531,P15531 | nucleoside diphosphate kinase A,nucleoside diphosphate kinase A | 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 |
1ucn | 2.0 | 2,003 | ADP | B | 2160 | kd | = | 6 | uM | -5.221849 | MOAD | Kd=6.0uM | P15531,P15531 | nucleoside diphosphate kinase A,nucleoside diphosphate kinase A | 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 |
1ucn | 2.0 | 2,003 | ADP | C | 3160 | kd | = | 6 | uM | -5.221849 | MOAD | Kd=6.0uM | P15531,P15531 | nucleoside diphosphate kinase A,nucleoside diphosphate kinase A | 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 |
1uda | 1.8 | 1,998 | UFG | A | 341 | ki | = | 1.4 | mM | -2.853872 | MOAD | Ki=1.4mM | P09147 | UDP-GALACTOSE-4-EPIMERASE | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]3O[C@H](CO)[C@H](F)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 566.277 | -5.0805 | 282.42 | 9 | 36 | 6 | 17 | 0.152459 |
1udb | 1.65 | 1,998 | UFG | A | 341 | ki | = | 1.2 | mM | -2.920819 | MOAD | Ki=1.2mM | P09147 | UDP-GALACTOSE-4-EPIMERASE | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 566.277 | -5.0805 | 282.42 | 9 | 36 | 6 | 17 | 0.152459 |
1udt | 2.3 | 2,004 | VIA | A | 1000 | kd | ~ | 0.5 | nM | -9.30103 | MOAD | Kd~0.5nM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12 | 475.595 | 0.1938 | 114.62 | 7 | 33 | 2 | 7 | 0.504419 |
1udu | 2.83 | 2,004 | CIA | A | 1003 | ki | = | 10 | nM | -8 | BindingDB | IC50=4nM,Ki=10nM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O | 389.411 | 2.2113 | 74.87 | 1 | 29 | 1 | 4 | 0.692559 |
1udu | 2.83 | 2,004 | CIA | B | 2003 | ki | = | 10 | nM | -8 | BindingDB | IC50=4nM,Ki=10nM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O | 389.411 | 2.2113 | 74.87 | 1 | 29 | 1 | 4 | 0.692559 |
1ugw | 1.7 | 2,003 | GAL | A | 200 | kd | = | 0.00082 | M | -3.08636 | MOAD | Ka=1220.0M^-1 | P18670,P18673 | Agglutinin alpha chain,Agglutinin beta-3 chain | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
1ugw | 1.7 | 2,003 | GAL | C | 1200 | kd | = | 0.00082 | M | -3.08636 | MOAD | Ka=1220.0M^-1 | P18670,P18673 | Agglutinin alpha-chain,Agglutinin beta-3 chain | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
1ugw | 1.7 | 2,003 | GAL | E | 2200 | kd | = | 0.00082 | M | -3.08636 | MOAD | Ka=1220.0M^-1 | P18670,P18673 | Agglutinin alpha-chain,Agglutinin beta-3 chain | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
1ugw | 1.7 | 2,003 | GAL | G | 3200 | kd | = | 0.00082 | M | -3.08636 | MOAD | Ka=1220.0M^-1 | P18673,P18670 | Agglutinin beta-3 chain,Agglutinin alpha chain | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
1uh5 | 2.2 | 2,004 | TCL | A | 502 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | Q9BJJ9 | enoyl-ACP reductase | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1uh5 | 2.2 | 2,004 | TCL | B | 602 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | Q9BJJ9 | enoyl-ACP reductase | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1uhl | 2.9 | 2,004 | 444 | B | 1002 | kd | = | 92 | nM | -7.036212 | BindingDB | IC50=13nM,EC50=10nM,Kd=92nM,Ki=24nM | Q13133 | Oxysterols receptor LXR-alpha | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
1uho | 2.5 | 2,004 | VDN | A | 1000 | kd | ~ | 0.6 | nM | -9.221849 | MOAD | Kd~0.6nM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)[nH]n12 | 489.622 | 0.65332 | 114.1 | 8 | 34 | 2 | 7 | 0.48043 |
1ui0 | 1.5 | 2,003 | URA | A | 212 | ki | = | 88 | nM | -7.055517 | MOAD | Ki=88.0nM | Q5SKC5 | Uracil-DNA Glycosylase | O=c1cc[nH]c(=O)[nH]1 | 112.088 | -0.9368 | 65.72 | 0 | 8 | 2 | 2 | 0.454694 |
1ui0 | 1.5 | 2,003 | URA | A | 211 | ki | = | 88 | nM | -7.055517 | MOAD | Ki=88.0nM | Q5SKC5 | Uracil-DNA Glycosylase | O=c1cc[nH]c(=O)[nH]1 | 112.088 | -0.9368 | 65.72 | 0 | 8 | 2 | 2 | 0.454694 |
1uio | 2.4 | 1,997 | HPR | A | 353 | ki | = | 45 | uM | -4.346787 | MOAD | Ki=45.0uM | P03958 | ADENOSINE DEAMINASE | O=c1[nH]cnc2c1NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 270.245 | -2.6017 | 130.94 | 2 | 19 | 5 | 8 | 0.395155 |
1uj5 | 2.0 | 2,004 | 5RP | A | 302 | ki | = | 0.89 | mM | -3.05061 | MOAD | Ki=0.89mM | Q72J47 | ribose 5-phosphate isomerase | O=C(CO)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 228.093 | -3.8851 | 150.18 | 6 | 14 | 3 | 8 | 0.390239 |
1uj6 | 1.74 | 2,004 | A5P | A | 228 | ki | = | 0.89 | mM | -3.05061 | MOAD | Ki=0.89mM | Q72J47 | ribose 5-phosphate isomerase | 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 |
1uk0 | 3.0 | 2,004 | FRM | B | 502 | ic50 | = | 16 | nM | -7.79588 | BindingDB | IC50=16nM | P09874 | Poly [ADP-ribose] polymerase-1 | Cc1cccc2c(=O)[nH]c(CCC[N@H+]3CC=C(c4ccc(F)cc4)CC3)nc12 | 378.471 | 2.67542 | 50.19 | 5 | 28 | 2 | 2 | 0.717239 |
1uk0 | 3.0 | 2,004 | FRM | A | 501 | ic50 | = | 16 | nM | -7.79588 | BindingDB | IC50=16nM | P09874 | Poly [ADP-ribose] polymerase-1 | Cc1cccc2c(=O)[nH]c(CCC[N@H+]3CC=C(c4ccc(F)cc4)CC3)nc12 | 378.471 | 2.67542 | 50.19 | 5 | 28 | 2 | 2 | 0.717239 |
1uk1 | 3.0 | 2,004 | FRQ | A | 501 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | P09874 | Poly [ADP-ribose] polymerase-1 | O=c1[nH]c(=O)n(CCCC[N@@H+]2CC=C(c3ccccc3)CC2)c2cccc(F)c12 | 394.47 | 1.9813 | 59.3 | 6 | 29 | 2 | 3 | 0.62843 |
1uk1 | 3.0 | 2,004 | FRQ | B | 502 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | P09874 | Poly [ADP-ribose] polymerase-1 | O=c1[nH]c(=O)n(CCCC[N@@H+]2CC=C(c3ccccc3)CC2)c2cccc(F)c12 | 394.47 | 1.9813 | 59.3 | 6 | 29 | 2 | 3 | 0.62843 |
1ukb | 1.8 | 2,004 | BEZ | A | 1302 | ki | = | 0.65 | mM | -3.187087 | MOAD | Ki=0.65mM | P96965 | 2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase | O=C([O-])c1ccccc1 | 121.115 | 0.0501 | 40.13 | 1 | 9 | 0 | 2 | 0.526318 |
1ukb | 1.8 | 2,004 | BEZ | A | 1301 | ki | = | 0.65 | mM | -3.187087 | MOAD | Ki=0.65mM | P96965 | 2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase | O=C([O-])c1ccccc1 | 121.115 | 0.0501 | 40.13 | 1 | 9 | 0 | 2 | 0.526318 |
1ukb | 1.8 | 2,004 | BEZ | A | 1300 | ki | = | 0.65 | mM | -3.187087 | MOAD | Ki=0.65mM | P96965 | 2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase | O=C([O-])c1ccccc1 | 121.115 | 0.0501 | 40.13 | 1 | 9 | 0 | 2 | 0.526318 |
1uki | 2.7 | 2,004 | 537 | A | 0 | kd | = | 100 | nM | -7 | BindingDB | Kd=100nM,IC50=40nM | P45983,Q9WVI9 | mitogen-activated protein kinase 8 isoform 4,11-mer peptide from C-jun-amino-terminal kinase interacting protein 1 | O=C1c2ccccc2-c2n[nH]c3cccc1c23 | 220.231 | 2.7743 | 45.75 | 0 | 17 | 1 | 2 | 0.494951 |
1uml | 2.5 | 2,004 | FR4 | A | 1001 | ki | = | 30 | nM | -7.522879 | MOAD | Ki=30.0nM | P56658 | Adenosine deaminase | NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc32)cn1 | 445.523 | 3.1317 | 115.17 | 10 | 33 | 3 | 6 | 0.347777 |
1ums | NMR | 1,996 | 0DS | A | 261 | ki | = | 127 | nM | -6.896196 | BindingDB | Ki=127nM | P08254 | STROMELYSIN-1 | CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 448.564 | 1.2879 | 150.62 | 13 | 32 | 5 | 5 | 0.227504 |
1umt | NMR | 1,996 | 0DS | A | 261 | ki | = | 127 | nM | -6.896196 | BindingDB | Ki=127nM | P08254 | STROMELYSIN-1 | CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 448.564 | 1.2879 | 150.62 | 13 | 32 | 5 | 5 | 0.227504 |
1ung | 2.3 | 2,004 | ALH | A | 1293 | ic50 | = | 0.18 | uM | -6.744727 | MOAD | ic50=0.18uM | Q00535 | CELL DIVISION PROTEIN KINASE 5 | CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12 | 267.332 | 3.6731 | 61.8 | 4 | 20 | 2 | 3 | 0.757732 |
1ung | 2.3 | 2,004 | ALH | B | 1288 | ic50 | = | 0.18 | uM | -6.744727 | MOAD | ic50=0.18uM | Q00535 | CELL DIVISION PROTEIN KINASE 5 | CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12 | 267.332 | 3.6731 | 61.8 | 4 | 20 | 2 | 3 | 0.757732 |
1unh | 2.35 | 2,004 | IXM | A | 1288 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | Q00535,Q00535 | CYCLIN-DEPENDENT KINASE 5,CYCLIN-DEPENDENT KINASE 5 | O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O | 277.283 | 2.6538 | 73.72 | 0 | 21 | 3 | 4 | 0.393546 |
1unh | 2.35 | 2,004 | IXM | B | 1288 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | Q00535,Q00535 | CYCLIN-DEPENDENT KINASE 5,CYCLIN-DEPENDENT KINASE 5 | O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O | 277.283 | 2.6538 | 73.72 | 0 | 21 | 3 | 4 | 0.393546 |
1unl | 2.2 | 2,004 | RRC | A | 1293 | kd | = | 1,900 | nM | -5.721246 | BindingDB | IC50=160nM,Kd=1900nM | Q00535 | CYCLIN-DEPENDENT KINASE 5 | CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 | 354.458 | 3.2021 | 87.89 | 8 | 26 | 3 | 7 | 0.575672 |
1uom | 2.28 | 2,003 | PTI | A | 1547 | ic50 | = | 19 | nM | -7.721246 | MOAD | ic50=19.0nM | P03372 | ESTROGEN RECEPTOR | Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(OCC[NH+]2CCCCC2)cc1 | 429.584 | 3.9919 | 37.14 | 6 | 32 | 2 | 3 | 0.622184 |
1uoo | 2.35 | 2,003 | GLY-PRO | B | 723-726 | kd | = | 0.29 | uM | -6.537602 | MOAD | Kd=0.29uM | P23687 | PROLYL ENDOPEPTIDASE | NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] | 476.558 | -5.3749 | 209.92 | 12 | 34 | 6 | 5 | 0.097818 |
1uou | 2.11 | 2,004 | CMU | A | 1481 | ki | = | 20 | nM | -7.69897 | MOAD | Ki=20.0nM | P19971 | THYMIDINE PHOSPHORYLASE | [NH2+]=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl | 243.674 | -1.53 | 94.55 | 2 | 16 | 3 | 2 | 0.588252 |
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