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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4ohu | 1.598 | 2,014 | 2TK | C | 301 | ki | = | 0.2 | nM | -9.69897 | MOAD | Ki=0.2nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCc1ccc(Oc2ccccc2Br)c(O)c1 | 349.268 | 6.0698 | 29.46 | 7 | 21 | 1 | 2 | 0.614888 |
4ohu | 1.598 | 2,014 | 2TK | D | 301 | ki | = | 0.2 | nM | -9.69897 | MOAD | Ki=0.2nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCc1ccc(Oc2ccccc2Br)c(O)c1 | 349.268 | 6.0698 | 29.46 | 7 | 21 | 1 | 2 | 0.614888 |
4oic | 1.999 | 2,015 | A8S | A | 301 | kd | = | 31.3 | uM | -4.504456 | MOAD | Kd=31.3uM | Q5Z8S0,Q0JLP9 | Bet v I allergen-like,Probable protein phosphatase 2C 6 | CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)[O-] | 263.313 | 0.9152 | 77.43 | 3 | 19 | 1 | 4 | 0.606326 |
4oil | 2.51 | 2,014 | HFT | A | 1001 | ki | = | 43 | nM | -7.366532 | BindingDB | IC50=26nM,Ki=43nM | P10275 | Androgen receptor | CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 292.213 | 2.323 | 92.47 | 3 | 20 | 2 | 4 | 0.660191 |
4oim | 1.848 | 2,014 | JUS | A | 302 | ki | = | 2.14 | nM | -8.669586 | MOAD | Ki=2.14nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1 | 295.382 | 5.17898 | 53.25 | 7 | 22 | 1 | 3 | 0.716011 |
4oit | 2.24 | 2,014 | MAN | A | 201 | kd | = | 0.030769 | M | -1.511883 | MOAD | Ka=32.5M^-1 | A0QYH7,A0QYH7,A0QYH7 | LysM domain protein,LysM domain protein,LysM domain protein | 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 |
4oit | 2.24 | 2,014 | MAN | A | 203 | kd | = | 0.030769 | M | -1.511883 | MOAD | Ka=32.5M^-1 | A0QYH7 | LysM domain protein | 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 |
4oit | 2.24 | 2,014 | MAN | A | 202 | kd | = | 0.030769 | M | -1.511883 | MOAD | Ka=32.5M^-1 | A0QYH7,A0QYH7 | LysM domain protein,LysM domain protein | 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 |
4oit | 2.24 | 2,014 | MAN | B | 201 | kd | = | 0.030769 | M | -1.511883 | MOAD | Ka=32.5M^-1 | A0QYH7 | LysM domain protein | 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 |
4oit | 2.24 | 2,014 | MAN | C | 203 | kd | = | 0.030769 | M | -1.511883 | MOAD | Ka=32.5M^-1 | A0QYH7,A0QYH7 | LysM domain protein,LysM domain protein | 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 |
4oit | 2.24 | 2,014 | MAN | C | 202 | kd | = | 0.030769 | M | -1.511883 | MOAD | Ka=32.5M^-1 | A0QYH7 | LysM domain protein | 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 |
4oit | 2.24 | 2,014 | MAN | C | 201 | kd | = | 0.030769 | M | -1.511883 | MOAD | Ka=32.5M^-1 | A0QYH7,A0QYH7,A0QYH7 | LysM domain protein,LysM domain protein,LysM domain protein | 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 |
4oit | 2.24 | 2,014 | MAN | D | 203 | kd | = | 0.030769 | M | -1.511883 | MOAD | Ka=32.5M^-1 | A0QYH7,A0QYH7,A0QYH7 | LysM domain protein,LysM domain protein,LysM domain protein | 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 |
4oit | 2.24 | 2,014 | MAN | D | 201 | kd | = | 0.030769 | M | -1.511883 | MOAD | Ka=32.5M^-1 | A0QYH7,A0QYH7,A0QYH7 | LysM domain protein,LysM domain protein,LysM domain protein | 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 |
4oit | 2.24 | 2,014 | MAN | D | 202 | kd | = | 0.030769 | M | -1.511883 | MOAD | Ka=32.5M^-1 | A0QYH7 | LysM domain protein | 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 |
4oiu | 3.01 | 2,014 | HFT | A | 1001 | ki | = | 43 | nM | -7.366532 | BindingDB | IC50=26nM,Ki=43nM | P10275 | Androgen receptor | CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 292.213 | 2.323 | 92.47 | 3 | 20 | 2 | 4 | 0.660191 |
4oiv | 1.7 | 2,015 | XX9 | A | 501 | kd | = | 8.29 | uM | -5.081445 | MOAD | Kd=8.29uM | Q96RI1,Q96RI1 | Bile acid receptor,Bile acid receptor | CN(C)c1cc(Cl)c(C(=O)N(Cc2ccccc2)c2ccc(O)c(C(C)(C)C)c2)c(Cl)c1 | 471.428 | 6.9095 | 43.78 | 5 | 32 | 1 | 3 | 0.439859 |
4oiv | 1.7 | 2,015 | XX9 | B | 501 | kd | = | 8.29 | uM | -5.081445 | MOAD | Kd=8.29uM | Q96RI1,Q96RI1 | Bile acid receptor,Bile acid receptor | CN(C)c1cc(Cl)c(C(=O)N(Cc2ccccc2)c2ccc(O)c(C(C)(C)C)c2)c(Cl)c1 | 471.428 | 6.9095 | 43.78 | 5 | 32 | 1 | 3 | 0.439859 |
4oj9 | 3.31 | 2,014 | HFT | A | 1001 | ki | = | 43 | nM | -7.366532 | BindingDB | IC50=26nM,Ki=43nM | P10275 | Androgen receptor | CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 292.213 | 2.323 | 92.47 | 3 | 20 | 2 | 4 | 0.660191 |
4ojb | 2.0 | 2,014 | 198 | A | 1001 | ki | = | 509 | nM | -6.293282 | BindingDB | IC50=248nM,Ki=509nM | P10275 | Androgen receptor | C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | 430.379 | 2.87958 | 107.26 | 5 | 29 | 2 | 5 | 0.560412 |
4ojq | 2.25 | 2,014 | 2SX | A | 701 | ic50 | = | 500 | uM | -3.30103 | MOAD | ic50=500.0uM | K4KA16 | Serine protease NS3 | O=C([O-])Cc1c[nH]c2ccc(Br)cc12 | 253.075 | 1.2228 | 55.92 | 2 | 14 | 1 | 2 | 0.874364 |
4ok1 | 2.09 | 2,014 | 198 | A | 1001 | ki | = | 509 | nM | -6.293282 | BindingDB | IC50=248nM,Ki=509nM | P10275 | Androgen receptor | C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | 430.379 | 2.87958 | 107.26 | 5 | 29 | 2 | 5 | 0.560412 |
4ok3 | 2.3 | 2,014 | 2SY | A | 701 | ic50 | = | 71 | uM | -4.148742 | MOAD | ic50=71.0uM | K4KA16 | Serine protease NS3 | O=C([O-])Cc1cn(Cc2cccc(Cl)c2)c2ccccc12 | 298.749 | 2.6354 | 45.06 | 4 | 21 | 0 | 3 | 0.743096 |
4ok5 | 2.15 | 2,014 | 2T2 | A | 1003 | ic50 | = | 31 | uM | -4.508638 | MOAD | ic50=31.0uM | K4KA16 | Serine protease NS3 | C#Cc1cccc(Cn2cc(CC(=O)[O-])c3ccccc32)c1 | 288.326 | 1.9633 | 45.06 | 4 | 22 | 0 | 3 | 0.688945 |
4ok6 | 2.4 | 2,014 | 2T7 | A | 1003 | ic50 | = | 14 | uM | -4.853872 | MOAD | ic50=14.0uM | K4KA16 | Serine protease NS3 | COc1ccc([N+](=O)[O-])cc1Cn1cc(CC(=O)[O-])c2ccccc21 | 339.327 | 1.8988 | 97.43 | 6 | 25 | 0 | 6 | 0.504517 |
4okb | 2.95 | 2,014 | 198 | A | 1002 | ki | = | 509 | nM | -6.293282 | BindingDB | IC50=248nM,Ki=509nM | P10275,P41223 | Androgen receptor,Protein BUD31 homolog | C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | 430.379 | 2.87958 | 107.26 | 5 | 29 | 2 | 5 | 0.560412 |
4oks | 2.25 | 2,014 | 2T9 | A | 701 | kd | = | 33 | uM | -4.481486 | MOAD | Kd=33.0uM | K4KA16 | Serine protease NS3 | COc1ccc([N+](=O)[O-])cc1Cn1cc(CC(=O)[O-])c2ccc(-c3cc(N)cc(N)c3)cc21 | 445.455 | 2.7302 | 149.47 | 7 | 33 | 2 | 8 | 0.252189 |
4okt | 2.5 | 2,014 | 198 | A | 1001 | ki | = | 509 | nM | -6.293282 | BindingDB | IC50=248nM,Ki=509nM | P10275 | Androgen receptor | C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | 430.379 | 2.87958 | 107.26 | 5 | 29 | 2 | 5 | 0.560412 |
4okw | 2.0 | 2,014 | 198 | A | 1001 | ki | = | 509 | nM | -6.293282 | BindingDB | IC50=248nM,Ki=509nM | P10275 | Androgen receptor | C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | 430.379 | 2.87958 | 107.26 | 5 | 29 | 2 | 5 | 0.560412 |
4okx | 2.1 | 2,014 | 198 | A | 1002 | ki | = | 509 | nM | -6.293282 | BindingDB | IC50=248nM,Ki=509nM | P10275 | Androgen receptor | C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | 430.379 | 2.87958 | 107.26 | 5 | 29 | 2 | 5 | 0.560412 |
4olm | 2.8 | 2,014 | 198 | A | 1001 | ki | = | 509 | nM | -6.293282 | BindingDB | IC50=248nM,Ki=509nM | P10275 | Androgen receptor | C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | 430.379 | 2.87958 | 107.26 | 5 | 29 | 2 | 5 | 0.560412 |
4omj | 1.6 | 2,015 | 2TX | A | 310 | kd | = | 5.44 | uM | -5.264401 | MOAD | Kd=5.44uM | O76054 | SEC14-like protein 2 | CC(C)=CCC/C(C)=C/CCC(C)=CCC/C=C(\C)CCC=C(C)CC[C@@H]1OC1(C)C | 426.729 | 9.8162 | 12.53 | 15 | 31 | 0 | 1 | 0.144095 |
4omj | 1.6 | 2,015 | 2TX | B | 308 | kd | = | 5.44 | uM | -5.264401 | MOAD | Kd=5.44uM | O76054 | SEC14-like protein 2 | CC(C)=CCC/C(C)=C/CCC(C)=CCC/C=C(\C)CCC=C(C)CC[C@@H]1OC1(C)C | 426.729 | 9.8162 | 12.53 | 15 | 31 | 0 | 1 | 0.144095 |
4omk | 1.75 | 2,015 | SQL | A | 305 | kd | = | 40.1 | uM | -4.396856 | MOAD | Kd=40.1uM | O76054,O76054 | SEC14-like protein 2,SEC14-like protein 2 | CC(C)=CCC/C(C)=C\CC/C(C)=C/CC/C=C(/C)CC/C=C(\C)CCC=C(C)C | 410.73 | 10.605 | 0 | 15 | 30 | 0 | 0 | 0.18587 |
4omk | 1.75 | 2,015 | SQL | B | 305 | kd | = | 40.1 | uM | -4.396856 | MOAD | Kd=40.1uM | O76054 | SEC14-like protein 2 | CC(C)=CCCC(C)=CCC/C(C)=C/CCC=C(C)CC/C=C(\C)CCC=C(C)C | 410.73 | 10.605 | 0 | 15 | 30 | 0 | 0 | 0.18587 |
4ona | 2.4 | 2,014 | UW1 | A | 601 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | Q9BJF5 | Calmodulin-domain protein kinase 1 | CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1 | 353.426 | 2.9331 | 109.05 | 4 | 26 | 2 | 6 | 0.749306 |
4ooe | 1.826 | 2,014 | FOM | A | 500 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P9WNS1 | 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 |
4ooe | 1.826 | 2,014 | FOM | B | 500 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P9WNS1 | 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 |
4ooe | 1.826 | 2,014 | FOM | C | 500 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P9WNS1 | 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 |
4ooe | 1.826 | 2,014 | FOM | D | 500 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P9WNS1 | 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 |
4oof | 2.3 | 2,014 | FOM | A | 402 | ki | = | 60 | nM | -7.221849 | MOAD | Ki=60.0nM | P9WNS1 | 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 |
4oof | 2.3 | 2,014 | FOM | B | 402 | ki | = | 60 | nM | -7.221849 | MOAD | Ki=60.0nM | P9WNS1 | 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 |
4opx | 3.314 | 2,014 | 2UR | C | 1101 | ic50 | = | 1,530 | nM | -5.815309 | BindingDB | IC50=1530nM | P09874 | Poly [ADP-ribose] polymerase 1 | C[C@@H]1Cc2cc(F)cc(C(N)=O)c2O1 | 195.193 | 1.248 | 52.32 | 1 | 14 | 1 | 2 | 0.732684 |
4oq3 | 2.3 | 2,014 | 2V8 | A | 201 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | Cc1cccc(-c2nc(C(=O)[O-])c(-c3cccc(Cl)c3)n2-c2cc(Cl)ccc2C)c1 | 436.318 | 5.49344 | 57.95 | 4 | 30 | 0 | 4 | 0.424999 |
4oq3 | 2.3 | 2,014 | 2V8 | B | 201 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | Cc1cccc(-c2nc(C(=O)[O-])c(-c3cccc(Cl)c3)n2-c2cc(Cl)ccc2C)c1 | 436.318 | 5.49344 | 57.95 | 4 | 30 | 0 | 4 | 0.424999 |
4oq3 | 2.3 | 2,014 | 2V8 | C | 201 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | Cc1cccc(-c2nc(C(=O)[O-])c(-c3cccc(Cl)c3)n2-c2cc(Cl)ccc2C)c1 | 436.318 | 5.49344 | 57.95 | 4 | 30 | 0 | 4 | 0.424999 |
4oq3 | 2.3 | 2,014 | 2V8 | D | 201 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | Cc1cccc(-c2nc(C(=O)[O-])c(-c3cccc(Cl)c3)n2-c2cc(Cl)ccc2C)c1 | 436.318 | 5.49344 | 57.95 | 4 | 30 | 0 | 4 | 0.424999 |
4oq5 | 2.86 | 2,014 | 2UU | A | 401 | ic50 | = | 500 | nM | -6.30103 | BindingDB | IC50=500nM | Q07820,Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1ccc(-c2ccc(C(=O)[O-])c(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c2ccccc12 | 508.575 | 5.77182 | 95.53 | 7 | 37 | 1 | 5 | 0.301048 |
4oq5 | 2.86 | 2,014 | 2UU | B | 401 | ic50 | = | 500 | nM | -6.30103 | BindingDB | IC50=500nM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1ccc(-c2ccc(C(=O)[O-])c(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c2ccccc12 | 508.575 | 5.77182 | 95.53 | 7 | 37 | 1 | 5 | 0.301048 |
4oq5 | 2.86 | 2,014 | 2UU | C | 401 | ic50 | = | 500 | nM | -6.30103 | BindingDB | IC50=500nM | Q07820,Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1ccc(-c2ccc(C(=O)[O-])c(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c2ccccc12 | 508.575 | 5.77182 | 95.53 | 7 | 37 | 1 | 5 | 0.301048 |
4oq5 | 2.86 | 2,014 | 2UU | D | 401 | ic50 | = | 500 | nM | -6.30103 | BindingDB | IC50=500nM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1ccc(-c2ccc(C(=O)[O-])c(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c2ccccc12 | 508.575 | 5.77182 | 95.53 | 7 | 37 | 1 | 5 | 0.301048 |
4oq5 | 2.86 | 2,014 | 2UU | E | 401 | ic50 | = | 500 | nM | -6.30103 | BindingDB | IC50=500nM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1ccc(-c2ccc(C(=O)[O-])c(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c2ccccc12 | 508.575 | 5.77182 | 95.53 | 7 | 37 | 1 | 5 | 0.301048 |
4oq5 | 2.86 | 2,014 | 2UU | F | 401 | ic50 | = | 500 | nM | -6.30103 | BindingDB | IC50=500nM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1ccc(-c2ccc(C(=O)[O-])c(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c2ccccc12 | 508.575 | 5.77182 | 95.53 | 7 | 37 | 1 | 5 | 0.301048 |
4oq6 | 1.81 | 2,014 | 2UV | A | 401 | ic50 | = | 3.3 | uM | -5.481486 | MOAD | ic50=3.3uM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | CCCc1ccc(-c2ccc(O)c(C(=O)[O-])c2)cc1 | 255.293 | 2.3752 | 60.36 | 4 | 19 | 1 | 3 | 0.911985 |
4oq6 | 1.81 | 2,014 | 2UV | B | 401 | ic50 | = | 3.3 | uM | -5.481486 | MOAD | ic50=3.3uM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | CCCc1ccc(-c2ccc(O)c(C(=O)[O-])c2)cc1 | 255.293 | 2.3752 | 60.36 | 4 | 19 | 1 | 3 | 0.911985 |
4oqa | 3.65 | 2,014 | 2US | C | 1101 | ic50 | = | 753 | nM | -6.123205 | BindingDB | IC50=753nM | P09874 | Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2c1O/C(=C\c1ccc(O)cc1O)C2=O | 297.266 | 1.8129 | 109.85 | 2 | 22 | 3 | 5 | 0.732225 |
4oqb | 3.362 | 2,014 | 2UT | C | 1101 | ic50 | = | 2,070 | nM | -5.68403 | BindingDB | IC50=2070nM | P09874 | Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2c1O/C(=C\c1ccc(OCC[NH+]3CCOCC3)cc1)C2=O | 395.435 | 0.6956 | 92.29 | 6 | 29 | 2 | 5 | 0.702685 |
4oqr | 1.81 | 2,015 | 2UO | A | 502 | kd | = | 29.3 | uM | -4.533132 | MOAD | Kd=29.3uM | W5VH56 | CYP105AS1 | CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | 390.52 | 3.9495 | 72.83 | 6 | 28 | 1 | 5 | 0.69539 |
4oqv | 1.23 | 2,014 | 2V6 | A | 503 | ic50 | = | 1.6 | uM | -5.79588 | MOAD | ic50=1.6uM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(F)(F)F)nc2n1 | 397.229 | 4.49212 | 55.11 | 2 | 27 | 1 | 5 | 0.647778 |
4or7 | 1.76 | 2,014 | 25U | A | 202 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | U5M636 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#CCc1cccc(-c2cncnc2)c1 | 330.395 | 2.2546 | 103.6 | 3 | 25 | 2 | 6 | 0.713928 |
4ori | 1.5 | 2,014 | 2V6 | A | 502 | ic50 | = | 0.088 | uM | -7.055517 | MOAD | ic50=0.088uM | Q63707 | Dihydroorotate dehydrogenase (quinone), mitochondrial | Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(F)(F)F)nc2n1 | 397.229 | 4.49212 | 55.11 | 2 | 27 | 1 | 5 | 0.647778 |
4orm | 2.07 | 2,014 | 2V6 | A | 1001 | ic50 | = | 0.0018 | uM | -8.744727 | MOAD | ic50=0.0018uM | Q08210 | Dihydroorotate dehydrogenase (quinone), mitochondrial | Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(F)(F)F)nc2n1 | 397.229 | 4.49212 | 55.11 | 2 | 27 | 1 | 5 | 0.647778 |
4otf | 1.95 | 2,015 | 2VL | A | 704 | ic50 | = | 0.006 | uM | -8.221849 | MOAD | ic50=0.006uM | Q06187 | Tyrosine-protein kinase BTK | Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CC[N@H+]3C)cc2)n1 | 597.765 | 3.71972 | 100.77 | 6 | 43 | 3 | 7 | 0.314749 |
4oth | 1.8 | 2,014 | DRN | A | 1001 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | Q16512 | Serine/threonine-protein kinase N1 | Cn1cc(C2=C(c3cn(CCCSC(N)=[NH2+])c4ccccc34)C(=O)NC2=O)c2ccccc21 | 458.567 | 1.8973 | 107.64 | 6 | 33 | 3 | 5 | 0.177499 |
4oti | 1.93 | 2,014 | MI1 | A | 1001 | ic50 | = | 43 | nM | -7.366532 | MOAD | ic50=43.0nM | Q16512 | Serine/threonine-protein kinase N1 | C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | 312.377 | 1.54478 | 88.91 | 3 | 23 | 1 | 5 | 0.928451 |
4otq | 1.55 | 2,014 | 2V2 | A | 701 | ic50 | = | 112 | nM | -6.950782 | BindingDB | IC50=112nM | Q06187 | Tyrosine-protein kinase BTK | CNC(=O)Nc1cc(-c2cccc(-n3cnc4cc(C(C)(C)C)ccc4c3=O)c2C)cn(C)c1=O | 471.561 | 4.10862 | 98.02 | 3 | 35 | 2 | 6 | 0.469868 |
4otr | 1.95 | 2,014 | 2V3 | A | 701 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | Q06187 | Tyrosine-protein kinase BTK | CC[NH+]1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1 | 621.737 | 3.7286 | 96.83 | 8 | 46 | 3 | 8 | 0.244569 |
4oty | 2.354 | 2,014 | LUR | A | 705 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | Q05769 | Prostaglandin G/H synthase 2 | Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)[O-])c1 | 292.717 | 2.82352 | 52.16 | 4 | 20 | 1 | 3 | 0.942572 |
4oty | 2.354 | 2,014 | LUR | B | 705 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | Q05769 | Prostaglandin G/H synthase 2 | Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)[O-])c1 | 292.717 | 2.82352 | 52.16 | 4 | 20 | 1 | 3 | 0.942572 |
4ovz | 2.5 | 2,014 | P85 | A | 902 | ic50 | = | 0.49 | uM | -6.309804 | MOAD | ic50=0.49uM | P0C6U8,P0C6U8 | Papain-like proteinase,Papain-like proteinase | C[C@H](c1cccc2ccccc12)[N@H+]1CC[C@H](C(=O)NCc2ccc(F)cc2)CC1 | 391.51 | 3.6512 | 33.54 | 5 | 29 | 2 | 1 | 0.683948 |
4ovz | 2.5 | 2,014 | P85 | B | 902 | ic50 | = | 0.49 | uM | -6.309804 | MOAD | ic50=0.49uM | P0C6U8,P0C6U8 | Papain-like proteinase,Papain-like proteinase | C[C@H](c1cccc2ccccc12)[N@H+]1CC[C@@H](C(=O)NCc2ccc(F)cc2)CC1 | 391.51 | 3.6512 | 33.54 | 5 | 29 | 2 | 1 | 0.683948 |
4ow0 | 2.1 | 2,014 | S88 | A | 902 | ic50 | = | 0.15 | uM | -6.823909 | MOAD | ic50=0.15uM | P0C6U8,P0C6U8 | papain-like protease,papain-like protease | C[C@H](c1cccc2ccccc12)[N@H+]1CC[C@H](C(=O)NCc2cccc(F)c2)CC1 | 391.51 | 3.6512 | 33.54 | 5 | 29 | 2 | 1 | 0.683948 |
4ow0 | 2.1 | 2,014 | S88 | B | 902 | ic50 | = | 0.15 | uM | -6.823909 | MOAD | ic50=0.15uM | P0C6U8,P0C6U8 | papain-like protease,papain-like protease | C[C@H](c1cccc2ccccc12)[N@H+]1CC[C@H](C(=O)NCc2cccc(F)c2)CC1 | 391.51 | 3.6512 | 33.54 | 5 | 29 | 2 | 1 | 0.683948 |
4owk | 2.0 | 2,014 | NGA | A | 501 | kd | = | 131 | uM | -3.882729 | MOAD | Kd=131.0uM | P19247 | Cytolysin | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4owk | 2.0 | 2,014 | NGA | B | 501 | kd | = | 131 | uM | -3.882729 | MOAD | Kd=131.0uM | P19247 | Cytolysin | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4owk | 2.0 | 2,014 | NGA | C | 501 | kd | = | 131 | uM | -3.882729 | MOAD | Kd=131.0uM | P19247 | Cytolysin | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4owk | 2.0 | 2,014 | NGA | D | 501 | kd | = | 131 | uM | -3.882729 | MOAD | Kd=131.0uM | P19247 | Cytolysin | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4owk | 2.0 | 2,014 | NGA | E | 501 | kd | = | 131 | uM | -3.882729 | MOAD | Kd=131.0uM | P19247 | Cytolysin | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4owk | 2.0 | 2,014 | NGA | F | 501 | kd | = | 131 | uM | -3.882729 | MOAD | Kd=131.0uM | P19247 | Cytolysin | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4owk | 2.0 | 2,014 | NGA | G | 501 | kd | = | 131 | uM | -3.882729 | MOAD | Kd=131.0uM | P19247 | Cytolysin | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
4owv | 1.9 | 2,014 | BE2 | A | 401 | ki | = | 45 | uM | -4.346787 | MOAD | Ki=45.0uM | P9WFX5 | Anthranilate phosphoribosyltransferase | Nc1ccccc1C(=O)[O-] | 136.13 | -0.3677 | 66.15 | 1 | 10 | 1 | 3 | 0.53555 |
4owv | 1.9 | 2,014 | BE2 | B | 401 | ki | = | 45 | uM | -4.346787 | MOAD | Ki=45.0uM | P9WFX5 | Anthranilate phosphoribosyltransferase | Nc1ccccc1C(=O)[O-] | 136.13 | -0.3677 | 66.15 | 1 | 10 | 1 | 3 | 0.53555 |
4oxk | 1.8429 | 2,014 | 1S5 | A | 301 | ki | = | 40 | nM | -7.39794 | MOAD | Ki=40.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCc1cc(=O)c(Oc2ccc(N)cc2C)cn1C | 314.429 | 4.19102 | 57.25 | 7 | 23 | 1 | 4 | 0.61555 |
4oxk | 1.8429 | 2,014 | 1S5 | B | 302 | ki | = | 40 | nM | -7.39794 | MOAD | Ki=40.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCc1cc(=O)c(Oc2ccc(N)cc2C)cn1C | 314.429 | 4.19102 | 57.25 | 7 | 23 | 1 | 4 | 0.61555 |
4oxk | 1.8429 | 2,014 | 1S5 | C | 301 | ki | = | 40 | nM | -7.39794 | MOAD | Ki=40.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCc1cc(=O)c(Oc2ccc(N)cc2C)cn1C | 314.429 | 4.19102 | 57.25 | 7 | 23 | 1 | 4 | 0.61555 |
4oxk | 1.8429 | 2,014 | 1S5 | D | 301 | ki | = | 40 | nM | -7.39794 | MOAD | Ki=40.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCc1cc(=O)c(Oc2ccc(N)cc2C)cn1C | 314.429 | 4.19102 | 57.25 | 7 | 23 | 1 | 4 | 0.61555 |
4oxn | 2.2926 | 2,014 | 1S5 | A | 302 | ki | = | 40 | nM | -7.39794 | MOAD | Ki=40.0nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCc1cc(=O)c(Oc2ccc(N)cc2C)cn1C | 314.429 | 4.19102 | 57.25 | 7 | 23 | 1 | 4 | 0.61555 |
4oxn | 2.2926 | 2,014 | 1S5 | B | 302 | ki | = | 40 | nM | -7.39794 | MOAD | Ki=40.0nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCc1cc(=O)c(Oc2ccc(N)cc2C)cn1C | 314.429 | 4.19102 | 57.25 | 7 | 23 | 1 | 4 | 0.61555 |
4oya | 2.03 | 2,014 | 1VE | A | 501 | ic50 | = | 0.36 | uM | -6.443697 | MOAD | ic50=0.36uM | Q96PN6 | Adenylate cyclase type 10 | Nc1nonc1C(=O)c1cccc(OCc2nc3ccccc3[nH]2)c1 | 335.323 | 2.3381 | 119.92 | 5 | 25 | 2 | 7 | 0.536976 |
4oyb | 1.7 | 2,014 | 1VJ | A | 502 | ic50 | = | 1.6 | uM | -5.79588 | MOAD | ic50=1.6uM | Q96PN6 | Adenylate cyclase type 10 | CCOC(=O)COc1cccc(C(=O)c2nonc2N)c1 | 291.263 | 0.8247 | 117.54 | 6 | 21 | 1 | 8 | 0.613698 |
4oyi | 1.7 | 2,014 | 1VK | A | 501 | ic50 | = | 19 | uM | -4.721246 | MOAD | ic50=19.0uM | Q96PN6 | Adenylate cyclase type 10 | Nc1nonc1C(=O)c1ccccc1 | 189.174 | 0.8828 | 82.01 | 2 | 14 | 1 | 5 | 0.708921 |
4oym | 1.7 | 2,014 | 1ZC | A | 501 | ic50 | = | 11 | uM | -4.958607 | MOAD | ic50=11.0uM | Q96PN6 | Adenylate cyclase type 10 | COc1cccc(C(=O)c2nonc2N)c1 | 219.2 | 0.8914 | 91.24 | 3 | 16 | 1 | 6 | 0.770603 |
4oz3 | 1.7 | 2,014 | 1Z8 | A | 501 | ic50 | = | 28 | uM | -4.552842 | MOAD | ic50=28.0uM | Q96PN6 | Adenylate cyclase type 10 | FC(F)(F)c1n[nH]cc1-c1ccccc1 | 212.174 | 3.0955 | 28.68 | 1 | 15 | 1 | 1 | 0.772558 |
4p0n | 2.08 | 2,014 | 1IS | A | 801 | ic50 | = | 0.8 | nM | -9.09691 | MOAD | ic50=0.8nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | COc1nc2cccnc2n1[C@H]1C[C@H](Nc2nc3ccccc3s2)C1 | 351.435 | 3.8652 | 64.86 | 4 | 25 | 1 | 7 | 0.604623 |
4p0n | 2.08 | 2,014 | 1IR | A | 802 | ic50 | = | 3.4 | nM | -8.468521 | MOAD | ic50=3.4nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | COc1nc2cccnc2n1[C@H]1C[C@@H](Nc2nc3ccccc3s2)C1 | 351.435 | 3.8652 | 64.86 | 4 | 25 | 1 | 7 | 0.604623 |
4p0n | 2.08 | 2,014 | 1IR | B | 801 | ic50 | = | 3.4 | nM | -8.468521 | MOAD | ic50=3.4nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | COc1nc2cccnc2n1[C@H]1C[C@@H](Nc2nc3ccccc3s2)C1 | 351.435 | 3.8652 | 64.86 | 4 | 25 | 1 | 7 | 0.604623 |
4p0n | 2.08 | 2,014 | 1IS | B | 802 | ic50 | = | 0.8 | nM | -9.09691 | MOAD | ic50=0.8nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | COc1nc2cccnc2n1[C@H]1C[C@H](Nc2nc3ccccc3s2)C1 | 351.435 | 3.8652 | 64.86 | 4 | 25 | 1 | 7 | 0.604623 |
4p0v | 2.4 | 2,014 | ZOL | A | 401 | ki | = | 85.9 | nM | -7.066007 | BindingDB | IC50=100nM,Ki=85.9nM | P14324 | Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
4p0w | 2.406 | 2,014 | ZOL | A | 501 | ki | = | 85.9 | nM | -7.066007 | BindingDB | IC50=100nM,Ki=85.9nM | P14324 | Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
4p10 | 2.0 | 2,014 | 2B8 | A | 501 | ic50 | = | 8 | nM | -8.09691 | BindingDB | IC50=8.0nM | Q96IY4 | Carboxypeptidase B2 | CCCn1cnc2c1CC[C@@](CCC[NH3+])(C(=O)[O-])C2 | 265.357 | -0.4598 | 85.59 | 6 | 19 | 1 | 4 | 0.754946 |
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