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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1h1d | 2.0 | 2,003 | BIA | A | 335 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | P22734 | CATECHOL-O-METHYLTRANSFERASE | O=C(CC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1 | 440.398 | 2.0027 | 108.35 | 6 | 31 | 3 | 6 | 0.274537 |
1h1h | 2.0 | 2,002 | A2P | A | 1134 | ki | ~ | 6.5 | uM | -5.187087 | MOAD | Ki~6.5uM | P12724 | EOSINOPHIL CATIONIC PROTEIN | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-] | 423.171 | -4.274 | 243.92 | 6 | 27 | 2 | 15 | 0.417714 |
1h1p | 2.1 | 2,002 | CMG | C | 1298 | ki | = | 12 | uM | -4.920819 | MOAD | Ki=12.0uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1 | 247.302 | 1.8942 | 89.71 | 3 | 18 | 2 | 5 | 0.864055 |
1h1p | 2.1 | 2,002 | CMG | A | 1298 | ki | = | 12 | uM | -4.920819 | MOAD | Ki=12.0uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1 | 247.302 | 1.8942 | 89.71 | 3 | 18 | 2 | 5 | 0.864055 |
1h1q | 2.5 | 2,002 | 2A6 | A | 1298 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 | 323.4 | 4.0556 | 75.72 | 5 | 24 | 2 | 5 | 0.740421 |
1h1q | 2.5 | 2,002 | 2A6 | C | 1298 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 | 323.4 | 4.0556 | 75.72 | 5 | 24 | 2 | 5 | 0.740421 |
1h1r | 2.0 | 2,002 | 6CP | A | 1298 | ic50 | = | 2.3 | uM | -5.638272 | MOAD | ic50=2.3uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | Clc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1 | 357.845 | 4.709 | 75.72 | 5 | 25 | 2 | 5 | 0.691204 |
1h1r | 2.0 | 2,002 | 6CP | C | 1298 | ic50 | = | 2.3 | uM | -5.638272 | MOAD | ic50=2.3uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | Clc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1 | 357.845 | 4.709 | 75.72 | 5 | 25 | 2 | 5 | 0.691204 |
1h1s | 2.0 | 2,002 | 4SP | A | 1298 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | 402.48 | 2.703 | 135.88 | 6 | 28 | 3 | 7 | 0.576467 |
1h1s | 2.0 | 2,002 | 4SP | C | 1298 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | 402.48 | 2.703 | 135.88 | 6 | 28 | 3 | 7 | 0.576467 |
1h22 | 2.15 | 2,002 | E10 | A | 1536 | ki | = | 0.8 | nM | -9.09691 | MOAD | Ki=0.8nM | P04058 | ACETYLCHOLINESTERASE | O=c1ccc2c([nH]1)CCC[C@@H]2[NH2+]CCCCCCCCCC[NH2+][C@H]1CCCc2[nH]c(=O)ccc21 | 468.686 | 2.7658 | 98.94 | 13 | 34 | 4 | 2 | 0.34002 |
1h23 | 2.15 | 2,002 | E12 | A | 1536 | ki | = | 4.5 | nM | -8.346787 | MOAD | Ki=4.5nM | P04058 | ACETYLCHOLINESTERASE | O=c1ccc2c([nH]1)CCC[C@@H]2[NH2+]CCCCCCCCCCCC[NH2+][C@H]1CCCc2[nH]c(=O)ccc21 | 496.74 | 3.546 | 98.94 | 15 | 36 | 4 | 2 | 0.283663 |
1h46 | 1.52 | 2,003 | RNP | X | 1433 | ki | = | 270 | uM | -3.568636 | MOAD | Ki=270.0uM | Q7LHI2 | EXOGLUCANASE I | CC(C)[NH+]=C[C@@H](O)COc1cccc2ccccc12 | 258.341 | 1.1393 | 43.43 | 5 | 19 | 2 | 2 | 0.78988 |
1h4w | 1.7 | 2,002 | BEN | A | 250 | ki | = | 22 | uM | -4.657577 | MOAD | Ki=22.0uM | P35030 | TRYPSIN IVA | NC(=[NH2+])c1ccccc1 | 121.163 | -0.849 | 51.61 | 1 | 9 | 2 | 0 | 0.36887 |
1h5u | 1.76 | 2,001 | CHI | A | 920 | ic50 | = | 178 | nM | -6.74958 | MOAD | ic50=178.0nM | P00489 | GLYCOGEN PHOSPHORYLASE | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1 | 443.906 | 3.2848 | 85.43 | 5 | 31 | 3 | 3 | 0.565343 |
1h60 | 1.6 | 2,001 | STR | A | 500 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P71278 | PENTAERYTHRITOL TETRANITRATE REDUCTASE | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 314.469 | 4.7235 | 34.14 | 1 | 23 | 0 | 2 | 0.701319 |
1h61 | 1.4 | 2,001 | PDN | A | 1366 | kd | = | 13 | uM | -4.886057 | MOAD | Kd=13.0uM | P71278 | PENTAERYTHRITOL TETRANITRATE REDUCTASE | C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(O)=CO | 358.434 | 3.1618 | 94.83 | 1 | 26 | 3 | 5 | 0.625994 |
1h62 | 1.9 | 2,001 | ANB | A | 501 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | P71278 | PENTAERYTHRITOL TETRANITRATE REDUCTASE | C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | 284.399 | 3.8634 | 34.14 | 0 | 21 | 0 | 2 | 0.676559 |
1h6h | 1.7 | 2,001 | PIB | A | 150 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q15080 | NEUTROPHIL CYTOSOL FACTOR 4 | CCCC(=O)OC[C@@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCC | 551.351 | -3.4171 | 264.53 | 14 | 35 | 4 | 16 | 0.120889 |
1h82 | 1.9 | 2,001 | GZZ | A | 590 | ki | = | 7.5 | nM | -8.124939 | MOAD | Ki=7.5nM | O64411 | POLYAMINE OXIDASE | NC(=[NH2+])NCCCCCCCC[NH2+]CCCCCCCCNC(N)=[NH2+] | 358.599 | -2.4422 | 143.89 | 18 | 25 | 7 | 0 | 0.082901 |
1h82 | 1.9 | 2,001 | GZZ | B | 590 | ki | = | 7.5 | nM | -8.124939 | MOAD | Ki=7.5nM | O64411 | POLYAMINE OXIDASE | NC(=[NH2+])NCCCCCCCC[NH2+]CCCCCCCCNC(N)=[NH2+] | 358.599 | -2.4422 | 143.89 | 18 | 25 | 7 | 0 | 0.082901 |
1h82 | 1.9 | 2,001 | GZZ | C | 590 | ki | = | 7.5 | nM | -8.124939 | MOAD | Ki=7.5nM | O64411 | POLYAMINE OXIDASE | NC(=[NH2+])NCCCCCCCC[NH2+]CCCCCCCCNC(N)=[NH2+] | 358.599 | -2.4422 | 143.89 | 18 | 25 | 7 | 0 | 0.082901 |
1h83 | 1.9 | 2,001 | DIA | A | 590 | ki | = | 300 | nM | -6.522879 | MOAD | Ki=300.0nM | O64411 | POLYAMINE OXIDASE | [NH3+]CCCCCCCC[NH3+] | 146.278 | -0.1892 | 55.28 | 7 | 10 | 2 | 0 | 0.467866 |
1h83 | 1.9 | 2,001 | DIA | B | 590 | ki | = | 300 | nM | -6.522879 | MOAD | Ki=300.0nM | O64411 | POLYAMINE OXIDASE | [NH3+]CCCCCCCC[NH3+] | 146.278 | -0.1892 | 55.28 | 7 | 10 | 2 | 0 | 0.467866 |
1h83 | 1.9 | 2,001 | DIA | C | 590 | ki | = | 300 | nM | -6.522879 | MOAD | Ki=300.0nM | O64411 | POLYAMINE OXIDASE | [NH3+]CCCCCCCC[NH3+] | 146.278 | -0.1892 | 55.28 | 7 | 10 | 2 | 0 | 0.467866 |
1h8s | 2.4 | 2,001 | AIC | A | 1000 | kd | = | 1.54 | uM | -5.812479 | MOAD | Kd=1.54uM | null | null | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-] | 349.412 | -1.7334 | 117.18 | 4 | 24 | 2 | 5 | 0.62637 |
1h9u | 2.7 | 2,002 | LG2 | A | 1 | ki | = | 75 | nM | -7.124939 | BindingDB | Ki=75nM | P28702,P28702 | RETINOID X RECEPTOR, BETA,RETINOID X RECEPTOR, BETA | Cc1cc2c(cc1C1(c3ccc(C(=O)[O-])cn3)CC1)C(C)(C)CCC2(C)C | 362.493 | 4.18242 | 53.02 | 3 | 27 | 0 | 3 | 0.822833 |
1h9u | 2.7 | 2,002 | LG2 | B | 1 | ki | = | 75 | nM | -7.124939 | BindingDB | Ki=75nM | P28702,P28702 | RETINOID X RECEPTOR, BETA,RETINOID X RECEPTOR, BETA | Cc1cc2c(cc1C1(c3ccc(C(=O)[O-])cn3)CC1)C(C)(C)CCC2(C)C | 362.493 | 4.18242 | 53.02 | 3 | 27 | 0 | 3 | 0.822833 |
1h9u | 2.7 | 2,002 | LG2 | C | 1 | ki | = | 75 | nM | -7.124939 | BindingDB | Ki=75nM | P28702,P28702 | RETINOID X RECEPTOR, BETA,RETINOID X RECEPTOR, BETA | Cc1cc2c(cc1C1(c3ccc(C(=O)[O-])cn3)CC1)C(C)(C)CCC2(C)C | 362.493 | 4.18242 | 53.02 | 3 | 27 | 0 | 3 | 0.822833 |
1h9u | 2.7 | 2,002 | LG2 | D | 1 | ki | = | 75 | nM | -7.124939 | BindingDB | Ki=75nM | P28702,P28702 | RETINOID X RECEPTOR, BETA,RETINOID X RECEPTOR, BETA | Cc1cc2c(cc1C1(c3ccc(C(=O)[O-])cn3)CC1)C(C)(C)CCC2(C)C | 362.493 | 4.18242 | 53.02 | 3 | 27 | 0 | 3 | 0.822833 |
1h9z | 2.5 | 2,001 | RWF | A | 3001 | kd | = | 3.8 | uM | -5.420216 | MOAD | Kd=3.8uM | P02768 | SERUM ALBUMIN | CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O | 308.333 | 3.6096 | 67.51 | 4 | 23 | 1 | 4 | 0.747626 |
1ha2 | 2.5 | 2,001 | SWF | A | 3001 | kd | = | 2.9 | uM | -5.537602 | MOAD | Kd=2.9uM | P02768 | SERUM ALBUMIN | CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O | 308.333 | 3.6096 | 67.51 | 4 | 23 | 1 | 4 | 0.747626 |
1hbv | 2.3 | 1,995 | GAN | A | 600 | ki | = | 430 | nM | -6.366532 | MOAD | Ki=430.0nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)[N@@H+]1CCC([C@H](C)NC(=O)[C@H](C)[NH3+])=C[C@@H](Cc2ccccc2)C1)C(C)C)C(C)C | 587.806 | 0.0385 | 145.68 | 13 | 42 | 5 | 5 | 0.163465 |
1hcb | 1.6 | 1,994 | BCT | A | 522 | ki | = | 12,000,000 | nM | -1.920819 | BindingDB | Ki=12000000nM | P00915 | CARBONIC ANHYDRASE I | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
1hdc | 2.2 | 1,995 | CBO | A | 301 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | P19992,P19992,P19992,P19992 | 3-ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE,3-ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE,3-ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE,3-ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE | CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 | 568.751 | 4.1589 | 123.63 | 5 | 41 | 0 | 7 | 0.456331 |
1hdc | 2.2 | 1,995 | CBO | B | 301 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | P19992,P19992,P19992,P19992 | 3-ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE,3-ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE,3-ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE,3-ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE | CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 | 568.751 | 4.1589 | 123.63 | 5 | 41 | 0 | 7 | 0.456331 |
1hdc | 2.2 | 1,995 | CBO | C | 301 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | P19992,P19992,P19992,P19992 | 3-ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE,3-ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE,3-ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE,3-ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE | CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 | 568.751 | 4.1589 | 123.63 | 5 | 41 | 0 | 7 | 0.456331 |
1hdc | 2.2 | 1,995 | CBO | D | 301 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | P19992,P19992,P19992,P19992 | 3-ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE,3-ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE,3-ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE,3-ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE | CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 | 568.751 | 4.1589 | 123.63 | 5 | 41 | 0 | 7 | 0.456331 |
1hdq | 2.3 | 2,001 | INF | A | 1308 | ki | = | 1.5 | uM | -5.823909 | MOAD | Ki=1.5uM | P00730 | CARBOXYPEPTIDASE A | O=C(NO)N[C@H](Cc1ccccc1)C(=O)[O-] | 223.208 | -0.964 | 101.49 | 4 | 16 | 3 | 4 | 0.45146 |
1hdr | 2.5 | 1,994 | NAD | A | 244 | kd | = | 0.034 | uM | -7.468521 | MOAD | Kd=0.034uM | P09417 | DIHYDROPTERIDINE REDUCTASE | 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 |
1hdu | 1.75 | 2,001 | ING | E | 1309 | ki | = | 19 | uM | -4.721246 | MOAD | Ki=19.0uM | P00730 | CARBOXYPEPTIDASE A | NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] | 207.209 | -0.9841 | 95.25 | 4 | 15 | 2 | 3 | 0.663542 |
1hdu | 1.75 | 2,001 | ING | A | 1309 | ki | = | 19 | uM | -4.721246 | MOAD | Ki=19.0uM | P00730,P00730 | CARBOXYPEPTIDASE A,CARBOXYPEPTIDASE A | NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] | 207.209 | -0.9841 | 95.25 | 4 | 15 | 2 | 3 | 0.663542 |
1hdu | 1.75 | 2,001 | ING | D | 1309 | ki | = | 19 | uM | -4.721246 | MOAD | Ki=19.0uM | P00730 | CARBOXYPEPTIDASE A | NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] | 207.209 | -0.9841 | 95.25 | 4 | 15 | 2 | 3 | 0.663542 |
1hdu | 1.75 | 2,001 | ING | B | 1309 | ki | = | 19 | uM | -4.721246 | MOAD | Ki=19.0uM | P00730,P00730 | CARBOXYPEPTIDASE A,CARBOXYPEPTIDASE A | NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] | 207.209 | -0.9841 | 95.25 | 4 | 15 | 2 | 3 | 0.663542 |
1hee | 1.75 | 2,001 | LHY | A | 1309 | ki | = | 4.6 | uM | -5.337242 | MOAD | Ki=4.6uM | P00730,P00730 | CARBOXYPEPTIDASE A,CARBOXYPEPTIDASE A | O=C(NO)N[C@@H](Cc1ccccc1)C(=O)[O-] | 223.208 | -0.964 | 101.49 | 4 | 16 | 3 | 4 | 0.45146 |
1hee | 1.75 | 2,001 | LHY | B | 1309 | ki | = | 4.6 | uM | -5.337242 | MOAD | Ki=4.6uM | P00730,P00730 | CARBOXYPEPTIDASE A,CARBOXYPEPTIDASE A | O=C(NO)N[C@@H](Cc1ccccc1)C(=O)[O-] | 223.208 | -0.964 | 101.49 | 4 | 16 | 3 | 4 | 0.45146 |
1hee | 1.75 | 2,001 | LHY | D | 1309 | ki | = | 4.6 | uM | -5.337242 | MOAD | Ki=4.6uM | P00730 | CARBOXYPEPTIDASE A | O=C(NO)N[C@@H](Cc1ccccc1)C(=O)[O-] | 223.208 | -0.964 | 101.49 | 4 | 16 | 3 | 4 | 0.45146 |
1hee | 1.75 | 2,001 | LHY | E | 1309 | ki | = | 4.6 | uM | -5.337242 | MOAD | Ki=4.6uM | P00730 | CARBOXYPEPTIDASE A | O=C(NO)N[C@@H](Cc1ccccc1)C(=O)[O-] | 223.208 | -0.964 | 101.49 | 4 | 16 | 3 | 4 | 0.45146 |
1hef | 2.2 | 1,994 | ALA-VME | I | 201-211 | ki | = | 1 | nM | -9 | MOAD | Ki=1.0nM | P03366 | HIV-1 PROTEASE | COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(C)C)C(C)C | 668.856 | 0.9135 | 190.57 | 18 | 48 | 6 | 7 | 0.127299 |
1heg | 2.2 | 1,994 | PSI | E | 201 | ki | = | 18 | nM | -7.744727 | MOAD | Ki=18.0nM | P03366 | HIV-1 PROTEASE | COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(C)C)C(C)C | 578.731 | -0.5553 | 190.57 | 16 | 41 | 6 | 7 | 0.141728 |
1hex | 2.5 | 1,994 | NAD | A | 400 | ki | = | 614.6 | uM | -3.211407 | MOAD | Ki=614.6uM | Q5SIY4 | 3-ISOPROPYLMALATE DEHYDROGENASE | 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 |
1hfp | 2.1 | 1,998 | MOT | A | 188 | ki | = | 1,036 | nM | -5.98464 | MOAD | Ki=1036.0nM | P00374 | DIHYDROFOLATE REDUCTASE | CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 440.416 | -1.598 | 203.56 | 9 | 32 | 3 | 11 | 0.345472 |
1hfq | 2.1 | 1,998 | MOT | A | 188 | ki | = | 2.7 | nM | -8.568636 | MOAD | Ki=2.7nM | P00374 | DIHYDROFOLATE REDUCTASE | CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 440.416 | -1.598 | 203.56 | 9 | 32 | 3 | 11 | 0.345472 |
1hfr | 2.1 | 1,998 | MOT | A | 188 | ki | = | 790 | nM | -6.102373 | MOAD | Ki=790.0nM | P00374 | DIHYDROFOLATE REDUCTASE | CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 440.416 | -1.598 | 203.56 | 9 | 32 | 3 | 11 | 0.345472 |
1hfs | 1.7 | 1,998 | L04 | A | 256 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P08254 | STROMELYSIN-1 | CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(-c2ccc(F)cc2)cc1)C[C@H](CCCCN1Cc2ccccc2C1=O)C(=O)[O-])C(=O)Nc1ccccc1 | 704.863 | 6.7936 | 118.64 | 18 | 52 | 2 | 5 | 0.110644 |
1hi3 | 1.8 | 2,001 | A2P | A | 999 | ki | = | 64 | uM | -4.19382 | MOAD | Ki=64.0uM | P10153 | EOSINOPHIL-DERIVED NEUROTOXIN | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-] | 423.171 | -4.274 | 243.92 | 6 | 27 | 2 | 15 | 0.417714 |
1hi4 | 1.8 | 2,001 | A3P | A | 301 | ki | = | 32 | uM | -4.49485 | MOAD | Ki=32.0uM | P10153 | EOSINOPHIL-DERIVED NEUROTOXIN | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O | 423.171 | -4.274 | 243.92 | 6 | 27 | 2 | 15 | 0.417714 |
1hi5 | 1.8 | 2,001 | ADP | A | 999 | ki | = | 92 | uM | -4.036212 | MOAD | Ki=92.0uM | P10153 | EOSINOPHIL-DERIVED NEUROTOXIN | 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 |
1hih | 2.2 | 1,995 | C20 | B | 101 | ki | = | 9 | nM | -8.045757 | MOAD | Ki=9.0nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C | 573.779 | 2.3097 | 139.87 | 15 | 41 | 5 | 6 | 0.204142 |
1hii | 2.3 | 1,995 | C20 | B | 101 | ki | = | 53 | nM | -7.275724 | MOAD | Ki=53.0nM | P04584,P04584 | HIV-2 PROTEASE,HIV-2 PROTEASE | CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C | 573.779 | 2.3097 | 139.87 | 15 | 41 | 5 | 6 | 0.204142 |
1hiv | 2.0 | 1,993 | 1ZK | A | 100 | ki | < | 1 | nM | -9 | MOAD | Ki<1.0nM | P04585,P04585 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1 | 812.025 | 4.3607 | 207.66 | 21 | 59 | 7 | 9 | 0.063745 |
1hk4 | 2.4 | 2,003 | T44 | A | 1008 | kd | = | 4.9 | uM | -5.309804 | MOAD | Kd=4.9uM | P02768 | SERUM ALBUMIN | [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-] | 776.872 | 2.5058 | 97.23 | 5 | 24 | 2 | 4 | 0.457094 |
1hku | 2.3 | 2,003 | NAD | A | 600 | ic50 | ~ | 65 | nM | -7.187087 | MOAD | ic50~65.0nM | Q9Z2F5 | C-TERMINAL BINDING PROTEIN 3 | 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 |
1hlf | 2.26 | 2,000 | GL4 | A | 998 | ki | = | 2.3 | uM | -5.638272 | MOAD | Ki=2.3uM | P00489 | GLYCOGEN PHOSPHORYLASE | O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O | 264.259 | -3.8392 | 131.28 | 1 | 17 | 6 | 7 | 0.265444 |
1hlk | 2.5 | 2,001 | 113 | A | 2002 | ki | = | 10 | uM | -5 | MOAD | Ki=10.0uM | P25910 | BETA-LACTAMASE, TYPE II | CO[C@@H]1O[C@@H](C)Cc2oc3cc(O)c(O)c(C(=O)[O-])c3c(=O)c21 | 321.261 | 0.1739 | 129.26 | 2 | 23 | 2 | 8 | 0.748993 |
1hlk | 2.5 | 2,001 | 113 | B | 2003 | ki | = | 10 | uM | -5 | MOAD | Ki=10.0uM | P25910 | BETA-LACTAMASE, TYPE II | CO[C@@H]1O[C@@H](C)Cc2oc3cc(O)c(O)c(C(=O)[O-])c3c(=O)c21 | 321.261 | 0.1739 | 129.26 | 2 | 23 | 2 | 8 | 0.748993 |
1hmp | 2.5 | 1,995 | 5GP | A | 300 | ki | = | 5,800 | nM | -5.236572 | BindingDB | Ki=5800nM | P00492 | HYPOXANTHINE GUANINE PHOSPHORIBOSYL-TRANSFERASE | Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 361.207 | -3.8337 | 211.7 | 4 | 24 | 4 | 12 | 0.387047 |
1hmp | 2.5 | 1,995 | 5GP | B | 800 | ki | = | 5,800 | nM | -5.236572 | BindingDB | Ki=5800nM | P00492 | HYPOXANTHINE GUANINE PHOSPHORIBOSYL-TRANSFERASE | Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 361.207 | -3.8337 | 211.7 | 4 | 24 | 4 | 12 | 0.387047 |
1hmr | 1.4 | 1,995 | ELA | A | 133 | kd | = | 0.28 | uM | -6.552842 | MOAD | Kd=0.28uM | P05413 | MUSCLE FATTY ACID BINDING PROTEIN | CCCCCCCCC=CCCCCCCCC(=O)[O-] | 281.46 | 4.7738 | 40.13 | 15 | 20 | 0 | 2 | 0.320154 |
1hms | 1.4 | 1,995 | OLA | A | 133 | kd | = | 0.43 | uM | -6.366532 | MOAD | Kd=0.43uM | P05413 | MUSCLE FATTY ACID BINDING PROTEIN | CCCCCCCC/C=C\CCCCCCCC(=O)[O-] | 281.46 | 4.7738 | 40.13 | 15 | 20 | 0 | 2 | 0.320154 |
1hmt | 1.4 | 1,995 | STE | A | 133 | kd | = | 1.64 | uM | -5.785156 | MOAD | Kd=1.64uM | P05413 | MUSCLE FATTY ACID BINDING PROTEIN | CCCCCCCCCCCCCCCCCC(=O)[O-] | 283.476 | 4.9978 | 40.13 | 16 | 20 | 0 | 2 | 0.374008 |
1hn2 | 1.8 | 2,001 | ANC | A | 3001 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | P07435,P07435 | ODORANT-BINDING PROTEIN,ODORANT-BINDING PROTEIN | Nc1cccc2cc3ccccc3cc12 | 193.249 | 3.5752 | 26.02 | 0 | 15 | 1 | 1 | 0.428359 |
1hn2 | 1.8 | 2,001 | 3OL | B | 3003 | kd | = | 3.3 | uM | -5.481486 | MOAD | Kd=3.3uM | P07435,P07435 | ODORANT-BINDING PROTEIN,ODORANT-BINDING PROTEIN | C=C[C@H](O)CCCCC | 128.215 | 2.1136 | 20.23 | 5 | 9 | 1 | 1 | 0.443876 |
1hn2 | 1.8 | 2,001 | ANC | B | 3002 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | P07435,P07435 | ODORANT-BINDING PROTEIN,ODORANT-BINDING PROTEIN | Nc1cccc2cc3ccccc3cc12 | 193.249 | 3.5752 | 26.02 | 0 | 15 | 1 | 1 | 0.428359 |
1hn4 | 1.5 | 2,001 | MJI | A | 397 | kd | = | 0.15 | mM | -3.823909 | MOAD | Kd=0.15mM | P00592,P00592 | PROPHOSPHOLIPASE A2,PROPHOSPHOLIPASE A2 | CCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@@](=O)([O-])OC | 491.548 | 6.5632 | 77.05 | 23 | 32 | 0 | 6 | 0.118948 |
1hnn | 2.4 | 2,001 | SKF | A | 3001 | ki | = | 0.58 | uM | -6.236572 | MOAD | Ki=0.58uM | P11086 | PHENYLETHANOLAMINE N-METHYLTRANSFERASE | NS(=O)(=O)c1ccc2c(c1)C[NH2+]CC2 | 213.282 | -1.0465 | 76.77 | 1 | 14 | 2 | 2 | 0.624475 |
1hnn | 2.4 | 2,001 | SKF | B | 3002 | ki | = | 0.58 | uM | -6.236572 | MOAD | Ki=0.58uM | P11086 | PHENYLETHANOLAMINE N-METHYLTRANSFERASE | NS(=O)(=O)c1ccc2c(c1)C[NH2+]CC2 | 213.282 | -1.0465 | 76.77 | 1 | 14 | 2 | 2 | 0.624475 |
1hos | 2.3 | 1,993 | PHP | A | 400 | ki | = | 2.8 | nM | -8.552842 | MOAD | Ki=2.8nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)P(=O)([O-])[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C | 769.856 | 5.8968 | 174.99 | 18 | 55 | 4 | 8 | 0.090603 |
1hov | NMR | 2,001 | I52 | A | 800 | ic50 | <= | 0.1 | nM | -10 | BindingDB | IC50=<0.100000nM | P08253 | MATRIX METALLOPROTEINASE-2 | CCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CC[NH+]3CCOCC3)[C@@H](C(=O)NO)C(C)C)cc2)cc1 | 575.752 | 2.1074 | 129.48 | 14 | 40 | 4 | 6 | 0.155182 |
1hp0 | 2.1 | 2,001 | AD3 | A | 1315 | ki | = | 0.2 | uM | -6.69897 | MOAD | Ki=0.2uM | Q9GPQ4 | INOSINE-ADENOSINE-GUANOSINE-PREFERRING NUCLEOSIDE HYDROLASE | Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 266.257 | -1.375 | 126.65 | 2 | 19 | 4 | 8 | 0.527566 |
1hp0 | 2.1 | 2,001 | AD3 | B | 1316 | ki | = | 0.2 | uM | -6.69897 | MOAD | Ki=0.2uM | Q9GPQ4 | INOSINE-ADENOSINE-GUANOSINE-PREFERRING NUCLEOSIDE HYDROLASE | Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 266.257 | -1.375 | 126.65 | 2 | 19 | 4 | 8 | 0.527566 |
1hp5 | 2.1 | 2,001 | NGT | A | 511 | ki | = | 20,000 | nM | -4.69897 | BindingDB | Ki=20000nM | O85361 | BETA-N-ACETYLHEXOSAMINIDASE | CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 219.262 | -1.0408 | 82.28 | 1 | 14 | 3 | 6 | 0.524516 |
1hpk | NMR | 1,997 | ACA | A | 80 | kd | = | 9,000 | nM | -5.045757 | BindingDB | Ki=53000000nM,Kd=9000nM,IC50=105000nM | P00747 | PLASMINOGEN | [NH3+]CCCCCC(=O)[O-] | 131.175 | -1.4614 | 67.77 | 5 | 9 | 1 | 2 | 0.463144 |
1hpo | 2.5 | 1,997 | UNI | B | 100 | ki | = | 0.6 | nM | -9.221849 | MOAD | Ki=0.6nM | P03367,P03367 | HIV-1 PROTEASE,HIV-1 PROTEASE | N#Cc1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 | 504.608 | 5.21878 | 120.4 | 6 | 36 | 2 | 6 | 0.474886 |
1hpv | 1.9 | 1,995 | 478 | B | 200 | ki | = | 0.6 | nM | -9.221849 | MOAD | Ki=0.6nM | P04587,P04587 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 505.637 | 2.4028 | 131.19 | 11 | 35 | 3 | 7 | 0.39974 |
1hpx | 2.0 | 1,996 | KNI | B | 900 | ki | = | 5.5 | pM | -11.259637 | MOAD | Ki=5.5pM | P03367,P03367 | HIV-1 PROTEASE,HIV-1 PROTEASE | CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C | 667.854 | 2.366 | 149.96 | 13 | 46 | 4 | 9 | 0.215578 |
1hqh | 2.8 | 2,001 | NNH | C | 903 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | P07824 | ARGINASE 1 | [NH2+]=C(NO)NCC[C@H]([NH3+])C(=O)[O-] | 177.184 | -5.5796 | 137.65 | 4 | 12 | 5 | 3 | 0.165488 |
1hqh | 2.8 | 2,001 | NNH | B | 902 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | P07824 | ARGINASE 1 | [NH2+]=C(NO)NCC[C@H]([NH3+])C(=O)[O-] | 177.184 | -5.5796 | 137.65 | 4 | 12 | 5 | 3 | 0.165488 |
1hqh | 2.8 | 2,001 | NNH | A | 901 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | P07824 | ARGINASE 1 | [NH2+]=C(NO)NCC[C@H]([NH3+])C(=O)[O-] | 177.184 | -5.5796 | 137.65 | 4 | 12 | 5 | 3 | 0.165488 |
1hrn | 1.8 | 1,995 | 03D | A | 391 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | P00797 | RENIN | CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CC1)C[C@H](O)[C@@H](O)Cc1ccccc1 | 503.724 | 3.9804 | 110.02 | 15 | 36 | 5 | 5 | 0.248696 |
1hrn | 1.8 | 1,995 | 03D | B | 391 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | P00797 | RENIN | CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CC1)C[C@H](O)[C@@H](O)Cc1ccccc1 | 503.724 | 3.9804 | 110.02 | 15 | 36 | 5 | 5 | 0.248696 |
1hs6 | 1.95 | 2,001 | BES | A | 901 | kd | = | 2,050 | nM | -5.688246 | BindingDB | IC50=4000nM,Kd=2050nM,Ki=320nM | P09960 | LEUKOTRIENE A-4 HYDROLASE | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
1hsg | 2.0 | 1,996 | MK1 | B | 902 | ki | = | 0.38 | nM | -9.420216 | MOAD | Ki=0.38nM | P03367,P03367 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 614.811 | 1.4498 | 119.23 | 11 | 45 | 5 | 6 | 0.223265 |
1hsh | 1.9 | 1,996 | MK1 | A | 401 | ki | = | 2.45 | nM | -8.610834 | MOAD | Ki=2.45nM | P04584,P04584 | HIV-II PROTEASE,HIV-II PROTEASE | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 614.811 | 1.4498 | 119.23 | 11 | 45 | 5 | 6 | 0.223265 |
1hsh | 1.9 | 1,996 | MK1 | C | 402 | ki | = | 2.45 | nM | -8.610834 | MOAD | Ki=2.45nM | P04584,P04584 | HIV-II PROTEASE,HIV-II PROTEASE | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 614.811 | 1.4498 | 119.23 | 11 | 45 | 5 | 6 | 0.223265 |
1hsl | 1.89 | 1,994 | HIS | A | 239 | kd | = | 0.064 | uM | -7.19382 | MOAD | Kd=0.064uM | P0AEU0 | HISTIDINE-BINDING PROTEIN | [NH3+][C@@H](Cc1c[nH]cn1)C(=O)[O-] | 155.157 | -2.6874 | 96.45 | 3 | 11 | 2 | 3 | 0.49717 |
1hsl | 1.89 | 1,994 | HIS | B | 239 | kd | = | 0.064 | uM | -7.19382 | MOAD | Kd=0.064uM | P0AEU0 | HISTIDINE-BINDING PROTEIN | [NH3+][C@@H](Cc1c[nH]cn1)C(=O)[O-] | 155.157 | -2.6874 | 96.45 | 3 | 11 | 2 | 3 | 0.49717 |
1ht5 | 2.75 | 2,001 | FL2 | A | 1701 | ic50 | = | 210,000 | nM | -3.677781 | BindingDB | IC50=210000nM | P05979 | PROSTAGLANDIN H2 SYNTHASE-1 | COC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1 | 258.292 | 3.7692 | 26.3 | 3 | 19 | 0 | 2 | 0.783264 |
1ht5 | 2.75 | 2,001 | FL2 | B | 2701 | ic50 | = | 210,000 | nM | -3.677781 | BindingDB | IC50=210000nM | P05979 | PROSTAGLANDIN H2 SYNTHASE-1 | COC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1 | 258.292 | 3.7692 | 26.3 | 3 | 19 | 0 | 2 | 0.783264 |
1htf | 2.2 | 1,994 | G26 | A | 100 | ic50 | = | 148 | nM | -6.829738 | MOAD | ic50=148.0nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 | 575.755 | 1.5336 | 124.14 | 12 | 41 | 5 | 5 | 0.224208 |
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