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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1ogu | 2.6 | 2,003 | ST8 | C | 1297 | ki | = | 2,400 | nM | -5.619789 | BindingDB | Ki=2400nM,IC50=34nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1 | 370.413 | 3.2583 | 145.58 | 7 | 27 | 3 | 8 | 0.633904 |
1ogu | 2.6 | 2,003 | ST8 | A | 1298 | ki | = | 2,400 | nM | -5.619789 | BindingDB | Ki=2400nM,IC50=34nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1 | 370.413 | 3.2583 | 145.58 | 7 | 27 | 3 | 8 | 0.633904 |
1ogx | 2.0 | 2,003 | EQU | A | 1128 | kd | = | 0.81 | uM | -6.091515 | MOAD | Kd=0.81uM | P07445,P07445 | STEROID DELTA-ISOMERASE,STEROID DELTA-ISOMERASE | C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O | 266.34 | 3.9444 | 37.3 | 0 | 20 | 1 | 2 | 0.783727 |
1ogx | 2.0 | 2,003 | EQU | B | 1328 | kd | = | 0.81 | uM | -6.091515 | MOAD | Kd=0.81uM | P07445,P07445 | STEROID DELTA-ISOMERASE,STEROID DELTA-ISOMERASE | C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O | 266.34 | 3.9444 | 37.3 | 0 | 20 | 1 | 2 | 0.783727 |
1ogz | 2.3 | 2,003 | EQU | A | 1126 | kd | = | 1.4 | uM | -5.853872 | MOAD | Kd=1.4uM | P00947 | STEROID DELTA-ISOMERASE | C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O | 266.34 | 3.9444 | 37.3 | 0 | 20 | 1 | 2 | 0.783727 |
1ohj | 2.5 | 1,998 | COP | A | 188 | ki | = | 0.35 | nM | -9.455932 | BindingDB | IC50=12nM,Ki=0.350000nM | P00374 | DIHYDROFOLATE REDUCTASE | Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)cnc2n1 | 571.554 | -1.3817 | 254.09 | 12 | 42 | 5 | 13 | 0.123004 |
1ohk | 2.5 | 1,998 | COP | A | 188 | ki | = | 0.35 | nM | -9.455932 | BindingDB | IC50=12nM,Ki=0.350000nM | P00374 | DIHYDROFOLATE REDUCTASE | Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)cnc2n1 | 571.554 | -1.3817 | 254.09 | 12 | 42 | 5 | 13 | 0.123004 |
1ohr | 2.1 | 1,998 | 1UN | A | 201 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | Q9Q288,Q9Q288 | ASPARTYLPROTEASE,ASPARTYLPROTEASE | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 568.804 | 3.33052 | 103.1 | 9 | 40 | 5 | 5 | 0.29885 |
1oi9 | 2.1 | 2,004 | N20 | A | 1298 | ic50 | = | 69 | nM | -7.161151 | MOAD | ic50=69.0nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | Oc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | 339.399 | 3.7612 | 95.95 | 5 | 25 | 3 | 6 | 0.612559 |
1oi9 | 2.1 | 2,004 | N20 | C | 1298 | ic50 | = | 69 | nM | -7.161151 | MOAD | ic50=69.0nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | Oc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | 339.399 | 3.7612 | 95.95 | 5 | 25 | 3 | 6 | 0.612559 |
1oif | 2.12 | 2,003 | IFM | A | 1447 | kd | = | 0 | M | -7.711385 | MOAD | Ka=51450000.0M^-1 | Q08638 | BETA-GLUCOSIDASE | OC[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O | 148.182 | -3.1063 | 77.3 | 1 | 10 | 4 | 3 | 0.317844 |
1oif | 2.12 | 2,003 | IFM | B | 1446 | kd | = | 0 | M | -7.711385 | MOAD | Ka=51450000.0M^-1 | Q08638 | BETA-GLUCOSIDASE | OC[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O | 148.182 | -3.1063 | 77.3 | 1 | 10 | 4 | 3 | 0.317844 |
1oim | 2.15 | 2,003 | NOJ | A | 1447 | kd | = | 0.000005 | M | -5.322219 | MOAD | Ka=210000.0M^-1 | Q08638 | BETA-GLUCOSIDASE A | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | 164.181 | -3.993 | 97.53 | 1 | 11 | 5 | 4 | 0.272743 |
1oim | 2.15 | 2,003 | NOJ | B | 1447 | kd | = | 0.000005 | M | -5.322219 | MOAD | Ka=210000.0M^-1 | Q08638 | BETA-GLUCOSIDASE A | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | 164.181 | -3.993 | 97.53 | 1 | 11 | 5 | 4 | 0.272743 |
1oip | 1.95 | 2,004 | VIV | A | 1278 | kd | = | 2.4 | nM | -8.619789 | BindingDB | Kd=2.4nM | P49638 | ALPHA-TOCOPHEROL TRANSFER PROTEIN | Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 | 430.717 | 8.84026 | 29.46 | 12 | 31 | 1 | 2 | 0.358644 |
1oiq | 2.31 | 2,003 | HDU | A | 1299 | ic50 | = | 2.9 | uM | -5.537602 | MOAD | ic50=2.9uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | CC(=O)Nc1nccc(-c2c(C)nc3ccccn23)n1 | 267.292 | 2.05812 | 72.18 | 2 | 20 | 1 | 5 | 0.771013 |
1oir | 1.91 | 2,003 | HDY | A | 1298 | ic50 | = | 0.032 | uM | -7.49485 | MOAD | ic50=0.032uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(OC[C@@H](O)C[NH+](C)C)cc2)n1 | 419.509 | 1.72752 | 89.01 | 8 | 31 | 3 | 7 | 0.403131 |
1oit | 1.6 | 2,003 | HDT | A | 1299 | ic50 | < | 0.003 | uM | -8.522879 | MOAD | ic50<0.003uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | NS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1 | 366.406 | 2.1823 | 115.27 | 4 | 26 | 2 | 7 | 0.571901 |
1oiu | 2.0 | 2,004 | N76 | A | 1298 | ic50 | = | 0.21 | uM | -6.677781 | MOAD | ic50=0.21uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1 | 402.48 | 2.703 | 135.88 | 6 | 28 | 3 | 7 | 0.576467 |
1oiu | 2.0 | 2,004 | N76 | C | 1298 | ic50 | = | 0.21 | uM | -6.677781 | MOAD | ic50=0.21uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1 | 402.48 | 2.703 | 135.88 | 6 | 28 | 3 | 7 | 0.576467 |
1oiy | 2.4 | 2,004 | N41 | A | 1298 | ic50 | = | 64 | nM | -7.19382 | MOAD | ic50=64.0nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | NC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | 366.425 | 3.1545 | 118.81 | 6 | 27 | 3 | 6 | 0.61645 |
1oiy | 2.4 | 2,004 | N41 | C | 1298 | ic50 | = | 64 | nM | -7.19382 | MOAD | ic50=64.0nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | NC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | 366.425 | 3.1545 | 118.81 | 6 | 27 | 3 | 6 | 0.61645 |
1oj9 | 2.3 | 2,003 | 1PB | A | 1503 | ki | = | 35 | uM | -4.455932 | MOAD | Ki=35.0uM | P27338 | AMINE OXIDASE [FLAVIN-CONTAINING] B | C(=Cc1ccccc1)CCc1ccccc1 | 208.304 | 4.3326 | 0 | 4 | 16 | 0 | 0 | 0.701085 |
1oj9 | 2.3 | 2,003 | 1PB | B | 1498 | ki | = | 35 | uM | -4.455932 | MOAD | Ki=35.0uM | P27338 | AMINE OXIDASE [FLAVIN-CONTAINING] B | C(=Cc1ccccc1)CCc1ccccc1 | 208.304 | 4.3326 | 0 | 4 | 16 | 0 | 0 | 0.701085 |
1oja | 1.7 | 2,003 | ISN | B | 601 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P27338 | AMINE OXIDASE [FLAVIN-CONTAINING] B | O=C1Nc2ccccc2C1=O | 147.133 | 0.8214 | 46.17 | 0 | 11 | 1 | 2 | 0.552029 |
1oja | 1.7 | 2,003 | ISN | A | 601 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P27338 | AMINE OXIDASE [FLAVIN-CONTAINING] B | O=C1Nc2ccccc2C1=O | 147.133 | 0.8214 | 46.17 | 0 | 11 | 1 | 2 | 0.552029 |
1okl | 2.1 | 1,997 | MNS | A | 862 | kd | = | 0.93 | uM | -6.031517 | MOAD | Kd=0.93uM | P00918 | CARBONIC ANHYDRASE II | CN(C)c1cccc2c(S(N)(=O)=O)cccc12 | 250.323 | 1.5532 | 63.4 | 2 | 17 | 1 | 3 | 0.879256 |
1okn | 2.4 | 1,997 | STB | A | 555 | kd | = | 2.3 | nM | -8.638272 | MOAD | Kd=2.3nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCCCC[NH2+]CS)cc1 | 318.444 | -0.7053 | 105.87 | 8 | 20 | 4 | 4 | 0.289063 |
1oko | 1.6 | 2,003 | GAL | A | 901 | kd | = | 0.000029 | M | -4.531479 | MOAD | Ka=34000.0M^-1 | Q05097 | PA-I GALACTOPHILIC LECTIN | 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 |
1oko | 1.6 | 2,003 | GLA | B | 901 | kd | = | 0.000029 | M | -4.531479 | MOAD | Ka=34000.0M^-1 | Q05097 | PA-I GALACTOPHILIC LECTIN | 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 |
1oko | 1.6 | 2,003 | GAL | B | 902 | kd | = | 0.000029 | M | -4.531479 | MOAD | Ka=34000.0M^-1 | Q05097 | PA-I GALACTOPHILIC LECTIN | 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 |
1oko | 1.6 | 2,003 | GAL | C | 902 | kd | = | 0.000029 | M | -4.531479 | MOAD | Ka=34000.0M^-1 | Q05097 | PA-I GALACTOPHILIC LECTIN | 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 |
1oko | 1.6 | 2,003 | GLA | C | 901 | kd | = | 0.000029 | M | -4.531479 | MOAD | Ka=34000.0M^-1 | Q05097 | PA-I GALACTOPHILIC LECTIN | 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 |
1oko | 1.6 | 2,003 | GLA | D | 901 | kd | = | 0.000029 | M | -4.531479 | MOAD | Ka=34000.0M^-1 | Q05097 | PA-I GALACTOPHILIC LECTIN | 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 |
1oko | 1.6 | 2,003 | GAL | D | 902 | kd | = | 0.000029 | M | -4.531479 | MOAD | Ka=34000.0M^-1 | Q05097 | PA-I GALACTOPHILIC LECTIN | 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 |
1okv | 2.4 | 2,003 | ARG-NH2 | F | 30-35 | ic50 | = | 0.68 | uM | -6.167491 | MOAD | ic50=0.68uM | P20248 | CYCLIN A2 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 705.93 | -5.7565 | 314.41 | 23 | 50 | 12 | 5 | 0.029277 |
1okv | 2.4 | 2,003 | ARG-NH2 | E | 30-35 | ic50 | = | 0.68 | uM | -6.167491 | MOAD | ic50=0.68uM | P20248 | CYCLIN A2 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 705.93 | -5.7565 | 314.41 | 23 | 50 | 12 | 5 | 0.029277 |
1okw | 2.5 | 2,003 | ACE-NH2 | E | 501-507 | ic50 | = | 5.6 | uM | -5.251812 | MOAD | ic50=5.6uM | P20248 | CYCLIN A2 | CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(N)=O | 782.348 | -6.3796 | 358.96 | 24 | 54 | 13 | 7 | 0.026571 |
1okw | 2.5 | 2,003 | ACE-NH2 | F | 501-507 | ic50 | = | 5.6 | uM | -5.251812 | MOAD | ic50=5.6uM | P20248 | CYCLIN A2 | CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(N)=O | 782.348 | -6.3796 | 358.96 | 24 | 54 | 13 | 7 | 0.026571 |
1oky | 2.3 | 2,004 | STU | A | 1368 | ic50 | = | 6.5 | nM | -8.187087 | MOAD | ic50=6.5nM | O15530 | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE 1 | 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 |
1olc | 2.1 | 1,996 | LYS-ALA | B | 1-4 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | P06202 | OLIGO-PEPTIDE BINDING PROTEIN | C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] | 476.643 | -5.9423 | 237.99 | 19 | 33 | 7 | 5 | 0.089822 |
1om1 | 1.68 | 2,004 | IQA | A | 338 | ki | = | 0.17 | uM | -6.769551 | MOAD | Ki=0.17uM | P28523 | Casein kinase II, alpha chain | O=C([O-])Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12 | 291.286 | 1.2264 | 77.4 | 2 | 22 | 1 | 4 | 0.603089 |
1om5 | 2.3 | 2,003 | INE | B | 791 | ic50 | = | 1,800 | nM | -5.744727 | BindingDB | IC50=1800nM | P29476 | Nitric-oxide synthase, brain | O=[N+]([O-])c1cccc2c(Br)n[nH]c12 | 242.032 | 2.2336 | 71.82 | 1 | 13 | 1 | 3 | 0.615094 |
1om5 | 2.3 | 2,003 | INE | A | 790 | ic50 | = | 1,800 | nM | -5.744727 | BindingDB | IC50=1800nM | P29476 | Nitric-oxide synthase, brain | O=[N+]([O-])c1cccc2c(Br)n[nH]c12 | 242.032 | 2.2336 | 71.82 | 1 | 13 | 1 | 3 | 0.615094 |
1onp | 2.5 | 2,003 | FOM | A | 1001 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | 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 |
1onp | 2.5 | 2,003 | FOM | B | 1001 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | 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 |
1ony | 2.15 | 2,003 | 588 | A | 322 | ki | = | 170 | nM | -6.769551 | BindingDB | Ki=170nM | P18031 | Protein-tyrosine phosphatase, non-receptor type 1 | CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c(C=CC(N)=O)c1)NS(C)(=O)=O | 586.623 | -1.2701 | 218.93 | 14 | 41 | 3 | 9 | 0.136259 |
1onz | 2.4 | 2,003 | 968 | A | 322 | ki | = | 25,119 | nM | -4.599998 | BindingDB | Ki=25119nM | P18031 | Protein-tyrosine phosphatase, non-receptor type 1 | O=C([O-])C(=O)N(c1ccccc1C(=O)[O-])c1cccc2ccc(O)cc12 | 349.298 | 0.3235 | 120.8 | 3 | 26 | 1 | 6 | 0.680046 |
1opb | 1.9 | 1,993 | RET | A | 134 | kd | = | 50 | nM | -7.30103 | MOAD | Kd=50.0nM | P06768 | CELLULAR RETINOL BINDING PROTEIN II | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | 284.443 | 5.7169 | 17.07 | 5 | 21 | 0 | 1 | 0.358458 |
1opb | 1.9 | 1,993 | RET | B | 134 | kd | = | 50 | nM | -7.30103 | MOAD | Kd=50.0nM | P06768 | CELLULAR RETINOL BINDING PROTEIN II | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | 284.443 | 5.7169 | 17.07 | 5 | 21 | 0 | 1 | 0.358458 |
1opb | 1.9 | 1,993 | RET | C | 134 | kd | = | 50 | nM | -7.30103 | MOAD | Kd=50.0nM | P06768 | CELLULAR RETINOL BINDING PROTEIN II | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | 284.443 | 5.7169 | 17.07 | 5 | 21 | 0 | 1 | 0.358458 |
1opb | 1.9 | 1,993 | RET | D | 134 | kd | = | 50 | nM | -7.30103 | MOAD | Kd=50.0nM | P06768 | CELLULAR RETINOL BINDING PROTEIN II | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 | 284.443 | 5.7169 | 17.07 | 5 | 21 | 0 | 1 | 0.358458 |
1opj | 1.75 | 2,003 | STI | A | 3 | ic50 | = | 10.8 | nM | -7.966576 | BindingDB | IC50=10.8nM | P00520 | Proto-oncogene tyrosine-protein kinase ABL1 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
1opj | 1.75 | 2,003 | STI | B | 4 | ic50 | = | 10.8 | nM | -7.966576 | BindingDB | IC50=10.8nM | P00520 | Proto-oncogene tyrosine-protein kinase ABL1 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
1opl | 3.42 | 2,003 | P16 | A | 539 | ic50 | = | 2.8 | nM | -8.552842 | BindingDB | IC50=2.8nM | P00519 | proto-oncogene tyrosine-protein kinase | Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21 | 427.291 | 4.5382 | 80.04 | 4 | 29 | 2 | 6 | 0.500125 |
1opl | 3.42 | 2,003 | P16 | B | 538 | ic50 | = | 2.8 | nM | -8.552842 | BindingDB | IC50=2.8nM | P00519 | proto-oncogene tyrosine-protein kinase | Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21 | 427.291 | 4.5382 | 80.04 | 4 | 29 | 2 | 6 | 0.500125 |
1oq5 | 1.5 | 2,004 | CEL | A | 701 | ic50 | = | 21 | nM | -7.677781 | MOAD | ic50=21.0nM | P00918 | Carbonic anhydrase II | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | 381.379 | 3.51392 | 77.98 | 3 | 26 | 1 | 4 | 0.754105 |
1ork | 2.4 | 1,999 | ATC | A | 222 | kd | = | 1.56 | nM | -8.806875 | MOAD | Kd=1.56nM | P0ACT4 | TETRACYCLINE REPRESSOR | C[NH+](C)CC(=O)Nc1ccc2c(c1O)C(=O)C1=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2 | 514.535 | -5.6089 | 201.79 | 5 | 37 | 6 | 8 | 0.164807 |
1os0 | 2.1 | 2,003 | 0PQ | A | 605 | ki | = | 0.93 | uM | -6.031517 | MOAD | Ki=0.93uM | P00800 | Thermolysin | [NH3+][C@@H](Cc1ccccc1)[P@@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] | 493.52 | 0.7718 | 137 | 12 | 35 | 2 | 5 | 0.359274 |
1os5 | 2.2 | 2,004 | NH1 | A | 901 | kd | = | 0.14 | uM | -6.853872 | MOAD | Kd=0.14uM | P26663 | Hepatitis C virus NS5B RNA polymerase | Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1N | 494.677 | 5.75302 | 95.61 | 6 | 35 | 2 | 6 | 0.391931 |
1osf | 1.75 | 2,003 | KOS | A | 280 | ic50 | = | 919 | nM | -6.036684 | BindingDB | IC50=919nM | P07900 | heat shock 90kDa protein 1, alpha; heat shock 90kD protein 1, alpha | CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O | 617.764 | 0.4961 | 170.72 | 7 | 44 | 5 | 9 | 0.201592 |
1oss | 1.93 | 2,003 | BEN | A | 246 | ki | = | 16.4 | uM | -4.785156 | MOAD | Ki=16.4uM | P00775 | trypsin | NC(=[NH2+])c1ccccc1 | 121.163 | -0.849 | 51.61 | 1 | 9 | 2 | 0 | 0.36887 |
1oth | 1.85 | 1,999 | PAO | A | 355 | ki | = | 100 | nM | -7 | BindingDB | Ki=100nM | P00480 | PROTEIN (ORNITHINE TRANSCARBAMOYLASE) | [NH3+][C@@H](CCCNC(=O)CP(=O)([O-])[O-])C(=O)[O-] | 252.163 | -4.8431 | 160.06 | 7 | 16 | 2 | 6 | 0.34094 |
1ouk | 2.5 | 2,003 | 084 | A | 501 | ic50 | = | 0.13 | nM | -9.886057 | MOAD | ic50=0.13nM | Q16539 | Mitogen-activated protein kinase 14 | C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CC[NH2+]CC3)n2C)n1)c1ccccc1 | 507.584 | 5.1768 | 72.24 | 6 | 37 | 2 | 5 | 0.377485 |
1ouy | 2.5 | 2,003 | 094 | A | 501 | ic50 | = | 4.3 | nM | -8.366532 | MOAD | ic50=4.3nM | Q16539 | Mitogen-activated protein kinase 14 | O=C1NCc2nc(Sc3ccc(F)cc3F)c(C3=CC[NH2+]CC3)cc2N1c1c(Cl)cccc1Cl | 520.412 | 5.5296 | 61.84 | 4 | 34 | 2 | 3 | 0.475892 |
1ovd | 2.25 | 2,003 | ORO | A | 900 | kd | = | 7.6 | uM | -5.119186 | MOAD | Kd=7.6uM | A2RJT9 | DIHYDROOROTATE DEHYDROGENASE A | O=C([O-])c1cc(=O)[nH]c(=O)[nH]1 | 155.089 | -2.5733 | 105.85 | 1 | 11 | 2 | 4 | 0.464306 |
1ovd | 2.25 | 2,003 | ORO | B | 901 | kd | = | 7.6 | uM | -5.119186 | MOAD | Kd=7.6uM | A2RJT9 | DIHYDROOROTATE DEHYDROGENASE A | O=C([O-])c1cc(=O)[nH]c(=O)[nH]1 | 155.089 | -2.5733 | 105.85 | 1 | 11 | 2 | 4 | 0.464306 |
1ove | 2.1 | 2,003 | 358 | A | 401 | ic50 | = | 0.74 | nM | -9.130768 | MOAD | ic50=0.74nM | Q16539 | Mitogen-activated protein kinase 14 | O=C1CCc2c(-c3ccc(F)cc3F)cc(C3CC[NH2+]CC3)cc2N1c1c(Cl)cccc1Cl | 488.385 | 5.9903 | 36.92 | 3 | 33 | 1 | 1 | 0.483352 |
1ow4 | 1.6 | 2,003 | 2AN | B | 1003 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | Q8MTC1,Q8MTC1 | pheromone binding protein,pheromone binding protein | O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12 | 298.343 | 3.4875 | 69.23 | 3 | 21 | 1 | 4 | 0.751458 |
1ow4 | 1.6 | 2,003 | 2AN | A | 1004 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | Q8MTC1,Q8MTC1 | pheromone binding protein,pheromone binding protein | O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12 | 298.343 | 3.4875 | 69.23 | 3 | 21 | 1 | 4 | 0.751458 |
1owb | 2.2 | 2,004 | NAD | A | 3000 | kd | = | 1.16 | uM | -5.935542 | MOAD | Kd=1.16uM | P0ABH7,P0ABH7 | Citrate synthase,Citrate synthase | 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 |
1owb | 2.2 | 2,004 | NAD | B | 3001 | kd | = | 1.16 | uM | -5.935542 | MOAD | Kd=1.16uM | P0ABH7,P0ABH7 | Citrate synthase,Citrate synthase | 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 |
1owd | 2.32 | 2,003 | 497 | A | 1001 | ki | = | 6.3 | nM | -8.200659 | MOAD | Ki=6.3nM | P00749 | Urokinase-type plasminogen activator | CC[C@H]1C[NH2+]Cc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21 | 374.488 | 1.1271 | 97.32 | 4 | 28 | 4 | 1 | 0.406707 |
1owe | 1.6 | 2,003 | 675 | A | 1001 | ki | = | 0.631 | uM | -6.199971 | MOAD | Ki=0.631uM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1 | 290.346 | 1.5565 | 80.71 | 3 | 22 | 3 | 1 | 0.505222 |
1owh | 1.61 | 2,003 | 239 | A | 1001 | ki | = | 40 | nM | -7.39794 | MOAD | Ki=40.0nM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc(C[NH3+])cc3)ccc2c1 | 320.396 | 0.2984 | 108.35 | 4 | 24 | 4 | 1 | 0.409594 |
1owi | 2.93 | 2,003 | 426 | A | 245 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])c1ccc2cc(C(=O)Nc3cccc(OC4CCCC4)c3)ccc2c1 | 374.464 | 2.8779 | 89.94 | 5 | 28 | 3 | 2 | 0.47376 |
1owj | 3.1 | 2,003 | 155 | A | 245 | ki | = | 48 | nM | -7.318759 | BindingDB | Ki=48nM | P00749 | Urokinase-type plasminogen activator | CC(C)C1=[NH+]CCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21 | 386.499 | 0.6383 | 94.68 | 4 | 29 | 4 | 1 | 0.391187 |
1owk | 2.8 | 2,003 | 303 | A | 245 | ki | = | 23.5 | nM | -7.628932 | BindingDB | Ki=23.5nM | P00749 | Urokinase-type plasminogen activator | CC(C)[C@@H]1[NH2+]CCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21 | 388.515 | 1.3731 | 97.32 | 4 | 29 | 4 | 1 | 0.401123 |
1oxr | 1.93 | 2,004 | AIN | A | 141 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P60045 | Phospholipase A2 isoform 3 | CC(=O)Oc1ccccc1C(=O)[O-] | 179.151 | -0.0246 | 66.43 | 2 | 13 | 0 | 4 | 0.472171 |
1oyn | 2.0 | 2,003 | ROL | D | 509 | ic50 | = | 0.55 | uM | -6.259637 | MOAD | ic50=0.55uM | Q08499 | cAMP-specific phosphodiesterase PDE4D2 | COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1 | 275.348 | 2.6201 | 47.56 | 4 | 20 | 1 | 3 | 0.918549 |
1oyn | 2.0 | 2,003 | ROL | A | 503 | ic50 | = | 0.55 | uM | -6.259637 | MOAD | ic50=0.55uM | Q08499 | cAMP-specific phosphodiesterase PDE4D2 | COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1 | 275.348 | 2.6201 | 47.56 | 4 | 20 | 1 | 3 | 0.918549 |
1oyn | 2.0 | 2,003 | ROL | B | 505 | ic50 | = | 0.55 | uM | -6.259637 | MOAD | ic50=0.55uM | Q08499 | cAMP-specific phosphodiesterase PDE4D2 | COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1 | 275.348 | 2.6201 | 47.56 | 4 | 20 | 1 | 3 | 0.918549 |
1oyn | 2.0 | 2,003 | ROL | C | 507 | ic50 | = | 0.55 | uM | -6.259637 | MOAD | ic50=0.55uM | Q08499 | cAMP-specific phosphodiesterase PDE4D2 | COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1 | 275.348 | 2.6201 | 47.56 | 4 | 20 | 1 | 3 | 0.918549 |
1oyq | 1.9 | 2,003 | T87 | A | 1 | ki | = | 110 | nM | -6.958607 | MOAD | Ki=110.0nM | P00760 | Trypsin, cationic | CCOC(=O)CO/N=C(/c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(N)=[NH2+])cc2)n3C)CC1 | 526.621 | 2.0604 | 142.24 | 11 | 39 | 3 | 8 | 0.11751 |
1oyt | 1.67 | 2,003 | FSN | H | 501 | ki | = | 0.057 | uM | -7.244125 | MOAD | Ki=0.057uM | P00734,P00734 | thrombin heavy chain,thrombin light chain | NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[N@@H+]32)cc1 | 408.477 | -0.8065 | 93.43 | 4 | 30 | 3 | 2 | 0.351131 |
1oz0 | 2.5 | 2,003 | MS1 | A | 1002 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | P31335,P31335 | Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH | NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1/C=C/C(=O)N(Cc1ccc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 811.614 | -5.7148 | 397.35 | 16 | 57 | 6 | 20 | 0.04533 |
1oz0 | 2.5 | 2,003 | MS1 | B | 1001 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | P31335,P31335 | Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH | NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1/C=C/C(=O)N(Cc1ccc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 811.614 | -5.7148 | 397.35 | 16 | 57 | 6 | 20 | 0.04533 |
1oz1 | 2.1 | 2,003 | FPH | A | 500 | ic50 | = | 6.5 | nM | -8.187087 | MOAD | ic50=6.5nM | Q16539 | Mitogen-activated protein kinase 14 | On1c(-c2ccncc2)c(-c2ccc(F)cc2)c2ncccc21 | 305.312 | 4.1417 | 50.94 | 2 | 23 | 1 | 4 | 0.566192 |
1p19 | 2.3 | 2,004 | IMP | A | 1300 | kd | = | 76.8 | uM | -4.114639 | MOAD | Kd=76.8uM | Q4DRC4 | hypoxanthine phosphoribosyltransferase | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 346.192 | -3.4159 | 185.68 | 4 | 23 | 3 | 11 | 0.470622 |
1p19 | 2.3 | 2,004 | IMP | B | 2300 | kd | = | 76.8 | uM | -4.114639 | MOAD | Kd=76.8uM | Q4DRC4,Q4DRC4 | hypoxanthine phosphoribosyltransferase,hypoxanthine phosphoribosyltransferase | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 346.192 | -3.4159 | 185.68 | 4 | 23 | 3 | 11 | 0.470622 |
1p19 | 2.3 | 2,004 | IMP | C | 3300 | kd | = | 76.8 | uM | -4.114639 | MOAD | Kd=76.8uM | Q4DRC4,Q4DRC4 | hypoxanthine phosphoribosyltransferase,hypoxanthine phosphoribosyltransferase | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 346.192 | -3.4159 | 185.68 | 4 | 23 | 3 | 11 | 0.470622 |
1p19 | 2.3 | 2,004 | IMP | D | 4300 | kd | = | 76.8 | uM | -4.114639 | MOAD | Kd=76.8uM | Q4DRC4,Q4DRC4 | hypoxanthine phosphoribosyltransferase,hypoxanthine phosphoribosyltransferase | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 346.192 | -3.4159 | 185.68 | 4 | 23 | 3 | 11 | 0.470622 |
1p1n | 1.6 | 2,003 | KAI | A | 999 | kd | = | 0.16 | uM | -6.79588 | MOAD | Kd=0.16uM | P19491 | Glutamate receptor 2 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
1p1o | 1.6 | 2,003 | QUS | A | 301 | kd | = | 1.74 | uM | -5.759451 | MOAD | Kd=1.74uM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-] | 189.127 | -4.51 | 135.77 | 3 | 13 | 2 | 6 | 0.493327 |
1p1q | 2.0 | 2,003 | AMQ | C | 601 | kd | = | 12.8 | uM | -4.89279 | MOAD | Kd=12.8uM | P19491 | Glutamate receptor 2 | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
1p1q | 2.0 | 2,003 | AMQ | A | 602 | kd | = | 12.8 | uM | -4.89279 | MOAD | Kd=12.8uM | P19491 | Glutamate receptor 2 | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
1p1q | 2.0 | 2,003 | AMQ | B | 603 | kd | = | 12.8 | uM | -4.89279 | MOAD | Kd=12.8uM | P19491 | Glutamate receptor 2 | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
1p1r | 1.57 | 2,003 | NMH | B | 378 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P00327,P00327 | Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain | CCCCC[C@@H](C)NC=O | 143.23 | 1.7012 | 29.1 | 6 | 10 | 1 | 1 | 0.444771 |
1p1r | 1.57 | 2,003 | NMH | C | 378 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P00327,P00327 | Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain | CCCCC[C@@H](C)NC=O | 143.23 | 1.7012 | 29.1 | 6 | 10 | 1 | 1 | 0.444771 |
1p1r | 1.57 | 2,003 | NMH | D | 378 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P00327,P00327 | Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain | CCCCC[C@@H](C)NC=O | 143.23 | 1.7012 | 29.1 | 6 | 10 | 1 | 1 | 0.444771 |
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