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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5adv | 2.1 | 2,016 | EHS | B | 1313 | kd | = | 10.1 | nM | -7.995679 | MOAD | Kd=10.1nM | Q0P8Q4 | ENTEROCHELIN UPTAKE PERIPLASMIC BINDING PROTEIN | O=C(N[C@@H](COC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O)C(=O)[O-])c1cccc(O)c1O | 463.375 | -2.3086 | 225.78 | 9 | 33 | 7 | 11 | 0.15438 |
5adw | 1.9 | 2,016 | EHS | A | 312 | kd | = | 10.1 | nM | -7.995679 | MOAD | Kd=10.1nM | Q0P8Q4 | ENTEROCHELIN UPTAKE PERIPLASMIC BINDING PROTEIN | O=C(N[C@@H](COC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O)C(=O)[O-])c1cccc(O)c1O | 463.375 | -2.3086 | 225.78 | 9 | 33 | 7 | 11 | 0.15438 |
5adw | 1.9 | 2,016 | EHS | B | 312 | kd | = | 10.1 | nM | -7.995679 | MOAD | Kd=10.1nM | Q0P8Q4 | ENTEROCHELIN UPTAKE PERIPLASMIC BINDING PROTEIN | O=C(N[C@@H](COC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O)C(=O)[O-])c1cccc(O)c1O | 463.375 | -2.3086 | 225.78 | 9 | 33 | 7 | 11 | 0.15438 |
5ae8 | 2.42 | 2,015 | VVX | A | 2033 | ki | = | 0.126 | nM | -9.899629 | MOAD | Ki=0.126nM | O35904 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | CC(C)[NH+]1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1 | 441.559 | 3.4751 | 78.18 | 5 | 33 | 3 | 4 | 0.390287 |
5ae9 | 2.44 | 2,015 | OKO | A | 4000 | ki | = | 0.0794 | nM | -10.100179 | MOAD | Ki=0.0794nM | O35904 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | COc1ncc(-c2cc(-c3ncc(C[N@H+]4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O | 513.6 | 1.8521 | 136.67 | 7 | 36 | 3 | 8 | 0.340626 |
5aeh | 1.85 | 2,016 | 8IR | A | 1170 | ic50 | = | 0.037 | uM | -7.431798 | MOAD | ic50=0.037uM | Q9H2K2 | TANKYRASE-2 | COc1ccc(C(=O)Nc2ccc(C(=O)N(c3ccncn3)c3ccccc3Cl)cc2)cc1 | 458.905 | 5.3694 | 84.42 | 6 | 33 | 1 | 5 | 0.419614 |
5aeh | 1.85 | 2,016 | 8IR | B | 1170 | ic50 | = | 0.037 | uM | -7.431798 | MOAD | ic50=0.037uM | Q9H2K2 | TANKYRASE-2 | COc1ccc(C(=O)Nc2ccc(C(=O)N(c3ccncn3)c3ccccc3Cl)cc2)cc1 | 458.905 | 5.3694 | 84.42 | 6 | 33 | 1 | 5 | 0.419614 |
5aen | 1.864 | 2,015 | DP8 | A | 611 | ic50 | = | 0.06 | uM | -7.221849 | MOAD | ic50=0.06uM | P09960 | LEUKOTRIENE A-4 HYDROLASE | C[NH+](C)CCOc1ccc(Oc2ccccc2)cc1 | 258.341 | 2.0022 | 22.9 | 6 | 19 | 1 | 2 | 0.856192 |
5aep | 1.95 | 2,015 | QUP | A | 2000 | ic50 | = | 0.068 | uM | -7.167491 | MOAD | ic50=0.068uM | O60674 | TYROSINE-PROTEIN KINASE JAK2 | Cc1ccc(Cl)cc1-n1cc(-c2ncnn3cccc23)cc1C(N)=O | 351.797 | 3.24772 | 78.21 | 3 | 25 | 1 | 5 | 0.615051 |
5aes | 2.751 | 2,015 | 5B0 | A | 306 | ic50 | = | 1,300,000 | nM | -2.886057 | BindingDB | IC50=1300000nM | P60487,P60487 | PYRIDOXAL PHOSPHATE PHOSPHATASE,PYRIDOXAL PHOSPHATE PHOSPHATASE | Cc1ncc(CCP(=O)([O-])[O-])c(CO)c1O | 245.171 | -0.95588 | 116.54 | 4 | 16 | 2 | 6 | 0.65992 |
5aes | 2.751 | 2,015 | 5B0 | B | 306 | ic50 | = | 1,300,000 | nM | -2.886057 | BindingDB | IC50=1300000nM | P60487,P60487 | PYRIDOXAL PHOSPHATE PHOSPHATASE,PYRIDOXAL PHOSPHATE PHOSPHATASE | Cc1ncc(CCP(=O)([O-])[O-])c(CO)c1O | 245.171 | -0.95588 | 116.54 | 4 | 16 | 2 | 6 | 0.65992 |
5af9 | 1.18 | 2,015 | SJR | H | 1250 | kd | = | 1,003 | uM | -2.998699 | MOAD | Kd=1003.0uM | P00734,P00734 | THROMBIN HEAVY CHAIN,THROMBIN LIGHT CHAIN | COc1ccc(C(=O)Nc2ccccn2)cc1 | 228.251 | 2.3425 | 51.22 | 3 | 17 | 1 | 3 | 0.876784 |
5afj | 2.2 | 2,015 | 42R | A | 1206 | ic50 | = | 42 | uM | -4.376751 | MOAD | ic50=42.0uM | null | null | CN1C[C@](C)(O)C(=O)C=C1c1ccc(Br)cc1 | 296.164 | 2.0555 | 40.54 | 1 | 17 | 1 | 3 | 0.862093 |
5afj | 2.2 | 2,015 | 42R | A | 1205 | ic50 | = | 42 | uM | -4.376751 | MOAD | ic50=42.0uM | null | null | CN1C[C@](C)(O)C(=O)C=C1c1ccc(Br)cc1 | 296.164 | 2.0555 | 40.54 | 1 | 17 | 1 | 3 | 0.862093 |
5afj | 2.2 | 2,015 | 42R | B | 1206 | ic50 | = | 42 | uM | -4.376751 | MOAD | ic50=42.0uM | null | null | CN1C[C@](C)(O)C(=O)C=C1c1ccc(Br)cc1 | 296.164 | 2.0555 | 40.54 | 1 | 17 | 1 | 3 | 0.862093 |
5afj | 2.2 | 2,015 | 42R | B | 1205 | ic50 | = | 42 | uM | -4.376751 | MOAD | ic50=42.0uM | null | null | CN1C[C@](C)(O)C(=O)C=C1c1ccc(Br)cc1 | 296.164 | 2.0555 | 40.54 | 1 | 17 | 1 | 3 | 0.862093 |
5afj | 2.2 | 2,015 | 42R | C | 1206 | ic50 | = | 42 | uM | -4.376751 | MOAD | ic50=42.0uM | null | null | CN1C[C@](C)(O)C(=O)C=C1c1ccc(Br)cc1 | 296.164 | 2.0555 | 40.54 | 1 | 17 | 1 | 3 | 0.862093 |
5afj | 2.2 | 2,015 | 42R | C | 1205 | ic50 | = | 42 | uM | -4.376751 | MOAD | ic50=42.0uM | null | null | CN1C[C@](C)(O)C(=O)C=C1c1ccc(Br)cc1 | 296.164 | 2.0555 | 40.54 | 1 | 17 | 1 | 3 | 0.862093 |
5afj | 2.2 | 2,015 | 42R | D | 1205 | ic50 | = | 42 | uM | -4.376751 | MOAD | ic50=42.0uM | null | null | CN1C[C@](C)(O)C(=O)C=C1c1ccc(Br)cc1 | 296.164 | 2.0555 | 40.54 | 1 | 17 | 1 | 3 | 0.862093 |
5afj | 2.2 | 2,015 | 42R | D | 1206 | ic50 | = | 42 | uM | -4.376751 | MOAD | ic50=42.0uM | null | null | CN1C[C@](C)(O)C(=O)C=C1c1ccc(Br)cc1 | 296.164 | 2.0555 | 40.54 | 1 | 17 | 1 | 3 | 0.862093 |
5afj | 2.2 | 2,015 | 42R | E | 1205 | ic50 | = | 42 | uM | -4.376751 | MOAD | ic50=42.0uM | null | null | CN1C[C@](C)(O)C(=O)C=C1c1ccc(Br)cc1 | 296.164 | 2.0555 | 40.54 | 1 | 17 | 1 | 3 | 0.862093 |
5afj | 2.2 | 2,015 | 42R | E | 1206 | ic50 | = | 42 | uM | -4.376751 | MOAD | ic50=42.0uM | null | null | CN1C[C@](C)(O)C(=O)C=C1c1ccc(Br)cc1 | 296.164 | 2.0555 | 40.54 | 1 | 17 | 1 | 3 | 0.862093 |
5afl | 2.385 | 2,015 | FHV | E | 1207 | ic50 | = | 398 | uM | -3.400117 | MOAD | ic50=398.0uM | null | null | Cc1cccc(NC(=O)N2CCCC2)c1 | 204.273 | 2.62272 | 32.34 | 1 | 15 | 1 | 1 | 0.748939 |
5afn | 2.149 | 2,015 | OJD | A | 1215 | ic50 | = | 34 | uM | -4.468521 | MOAD | ic50=34.0uM | null | null | O=C1C[C@@H](CCc2ccccc2)CN1 | 189.258 | 1.7553 | 29.1 | 3 | 14 | 1 | 1 | 0.770848 |
5afn | 2.149 | 2,015 | OJD | B | 1217 | ic50 | = | 34 | uM | -4.468521 | MOAD | ic50=34.0uM | null | null | O=C1C[C@@H](CCc2ccccc2)CN1 | 189.258 | 1.7553 | 29.1 | 3 | 14 | 1 | 1 | 0.770848 |
5afn | 2.149 | 2,015 | OJD | C | 1215 | ic50 | = | 34 | uM | -4.468521 | MOAD | ic50=34.0uM | null | null | O=C1C[C@@H](CCc2ccccc2)CN1 | 189.258 | 1.7553 | 29.1 | 3 | 14 | 1 | 1 | 0.770848 |
5afn | 2.149 | 2,015 | OJD | D | 1215 | ic50 | = | 34 | uM | -4.468521 | MOAD | ic50=34.0uM | null | null | O=C1C[C@@H](CCc2ccccc2)CN1 | 189.258 | 1.7553 | 29.1 | 3 | 14 | 1 | 1 | 0.770848 |
5afn | 2.149 | 2,015 | OJD | E | 1215 | ic50 | = | 34 | uM | -4.468521 | MOAD | ic50=34.0uM | null | null | O=C1C[C@@H](CCc2ccccc2)CN1 | 189.258 | 1.7553 | 29.1 | 3 | 14 | 1 | 1 | 0.770848 |
5afv | 2.25 | 2,015 | JH5 | A | 1463 | kd | = | 2.6 | uM | -5.585027 | MOAD | Kd=2.6uM | P35790 | CHOLINE KINASE ALPHA | c1ccc(CN[n+]2cnn(Cc3ccccc3)c2)cc1 | 265.34 | 1.9626 | 33.73 | 5 | 20 | 1 | 3 | 0.715539 |
5afv | 2.25 | 2,015 | JH5 | B | 1460 | kd | = | 2.6 | uM | -5.585027 | MOAD | Kd=2.6uM | P35790 | CHOLINE KINASE ALPHA | c1ccc(CN[n+]2cnn(Cc3ccccc3)c2)cc1 | 265.34 | 1.9626 | 33.73 | 5 | 20 | 1 | 3 | 0.715539 |
5afv | 2.25 | 2,015 | JH5 | B | 1459 | kd | = | 2.6 | uM | -5.585027 | MOAD | Kd=2.6uM | P35790 | CHOLINE KINASE ALPHA | c1ccc(CN[n+]2cnn(Cc3ccccc3)c2)cc1 | 265.34 | 1.9626 | 33.73 | 5 | 20 | 1 | 3 | 0.715539 |
5afx | 2.39 | 2,015 | PVZ | A | 1371 | ic50 | = | 1.2 | uM | -5.920819 | MOAD | ic50=1.2uM | Q86C09,Q86C09 | FARNESYL PYROPHOSPHATE SYNTHASE,FARNESYL PYROPHOSPHATE SYNTHASE | CCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])c1 | 395.309 | -1.0003 | 155.42 | 12 | 25 | 1 | 8 | 0.270217 |
5afx | 2.39 | 2,015 | PVZ | B | 1371 | ic50 | = | 1.2 | uM | -5.920819 | MOAD | ic50=1.2uM | Q86C09,Q86C09 | FARNESYL PYROPHOSPHATE SYNTHASE,FARNESYL PYROPHOSPHATE SYNTHASE | CCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])c1 | 395.309 | -1.0003 | 155.42 | 12 | 25 | 1 | 8 | 0.270217 |
5afz | 1.53 | 2,015 | UET | H | 1248 | kd | = | 0.16 | uM | -6.79588 | MOAD | Kd=0.16uM | P00734,P00734 | Prothrombin,Prothrombin | NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1 | 508.624 | -0.3857 | 155.98 | 12 | 36 | 5 | 4 | 0.16648 |
5agk | 2.0 | 2,015 | RGE | A | 801 | ki | = | 53 | uM | -4.275724 | MOAD | Ki=53.0uM | P29476 | NITRIC OXIDE SYNTHASE, BRAIN | C[S@@](=O)CC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 236.317 | -4.7473 | 122.46 | 7 | 15 | 3 | 3 | 0.233223 |
5agk | 2.0 | 2,015 | RGE | B | 801 | ki | = | 53 | uM | -4.275724 | MOAD | Ki=53.0uM | P29476 | NITRIC OXIDE SYNTHASE, BRAIN | C[S@@](=O)CC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 236.317 | -4.7473 | 122.46 | 7 | 15 | 3 | 3 | 0.233223 |
5agl | 1.94 | 2,015 | CCW | A | 800 | ki | = | 58.3 | uM | -4.234331 | MOAD | Ki=58.3uM | P29476 | NITRIC OXIDE SYNTHASE, BRAIN | CS(=O)(=O)CC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-] | 252.316 | -5.3906 | 141.9 | 7 | 16 | 3 | 4 | 0.235388 |
5agl | 1.94 | 2,015 | CCW | B | 800 | ki | = | 58.3 | uM | -4.234331 | MOAD | Ki=58.3uM | P29476 | NITRIC OXIDE SYNTHASE, BRAIN | CS(=O)(=O)CC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-] | 252.316 | -5.3906 | 141.9 | 7 | 16 | 3 | 4 | 0.235388 |
5agm | 1.84 | 2,015 | WT2 | A | 800 | ki | = | 22.9 | uM | -4.640165 | MOAD | Ki=22.9uM | P29476 | NITRIC OXIDE SYNTHASE, BRAIN | [NH2+]=C(C=O)NCCC[C@H]([NH3+])C(=O)[O-] | 188.207 | -4.9269 | 122.46 | 6 | 13 | 3 | 3 | 0.167151 |
5agm | 1.84 | 2,015 | WT2 | B | 800 | ki | = | 22.9 | uM | -4.640165 | MOAD | Ki=22.9uM | P29476 | NITRIC OXIDE SYNTHASE, BRAIN | [NH2+]=C(C=O)NCCC[C@H]([NH3+])C(=O)[O-] | 188.207 | -4.9269 | 122.46 | 6 | 13 | 3 | 3 | 0.167151 |
5agn | 1.95 | 2,015 | 4JK | A | 800 | ki | = | 1.5 | uM | -5.823909 | MOAD | Ki=1.5uM | P29476 | NITRIC OXIDE SYNTHASE, BRAIN | [NH2+]=C(CO)NCCC[C@H]([NH3+])C(=O)[O-] | 190.223 | -5.1335 | 125.62 | 6 | 13 | 4 | 3 | 0.189699 |
5agn | 1.95 | 2,015 | 4JK | B | 800 | ki | = | 1.5 | uM | -5.823909 | MOAD | Ki=1.5uM | P29476 | NITRIC OXIDE SYNTHASE, BRAIN | [NH2+]=C(CO)NCCC[C@H]([NH3+])C(=O)[O-] | 190.223 | -5.1335 | 125.62 | 6 | 13 | 4 | 3 | 0.189699 |
5ago | 1.902 | 2,015 | VUR | A | 800 | ki | = | 0.42 | uM | -6.376751 | MOAD | Ki=0.42uM | P29476 | NITRIC OXIDE SYNTHASE, BRAIN | [NH2+]=C(CS)NCCC[C@H]([NH3+])C(=O)[O-] | 206.291 | -4.196 | 105.39 | 6 | 13 | 4 | 3 | 0.153192 |
5ago | 1.902 | 2,015 | VUR | B | 800 | ki | = | 0.42 | uM | -6.376751 | MOAD | Ki=0.42uM | P29476 | NITRIC OXIDE SYNTHASE, BRAIN | [NH2+]=C(CS)NCCC[C@H]([NH3+])C(=O)[O-] | 206.291 | -4.196 | 105.39 | 6 | 13 | 4 | 3 | 0.153192 |
5ahw | 2.15 | 2,015 | CMP | A | 1148 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | A0QYW6,A0QYW6 | UNIVERSAL STRESS PROTEIN,UNIVERSAL STRESS PROTEIN | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5ahw | 2.15 | 2,015 | CMP | B | 1148 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | A0QYW6,A0QYW6 | UNIVERSAL STRESS PROTEIN,UNIVERSAL STRESS PROTEIN | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5ahw | 2.15 | 2,015 | CMP | C | 1148 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | A0QYW6,A0QYW6 | UNIVERSAL STRESS PROTEIN,UNIVERSAL STRESS PROTEIN | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5ahw | 2.15 | 2,015 | CMP | D | 1148 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | A0QYW6,A0QYW6,A0QYW6 | UNIVERSAL STRESS PROTEIN,UNIVERSAL STRESS PROTEIN,UNIVERSAL STRESS PROTEIN | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5ahw | 2.15 | 2,015 | CMP | E | 1148 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | A0QYW6,A0QYW6 | UNIVERSAL STRESS PROTEIN,UNIVERSAL STRESS PROTEIN | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5ahw | 2.15 | 2,015 | CMP | F | 1148 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | A0QYW6,A0QYW6,A0QYW6 | UNIVERSAL STRESS PROTEIN,UNIVERSAL STRESS PROTEIN,UNIVERSAL STRESS PROTEIN | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5ai0 | 1.75 | 2,015 | JF6 | A | 1554 | ic50 | = | 206.4 | uM | -3.68529 | MOAD | ic50=206.4uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | Nc1nonc1-c1ccccc1 | 161.164 | 1.3188 | 64.94 | 1 | 12 | 1 | 4 | 0.684521 |
5ai1 | 2.103 | 2,015 | EQU | A | 1128 | kd | = | 0.34 | uM | -6.468521 | MOAD | Kd=0.34uM | P07445 | KETOSTEROID ISOMERASE | C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O | 266.34 | 3.9444 | 37.3 | 0 | 20 | 1 | 2 | 0.783727 |
5ai4 | 1.93 | 2,015 | 4VY | A | 1555 | ic50 | = | 331.7 | uM | -3.479255 | MOAD | ic50=331.7uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | CN(CCO)c1ccc(Br)cn1 | 231.093 | 1.2726 | 36.36 | 3 | 12 | 1 | 3 | 0.850519 |
5ai4 | 1.93 | 2,015 | 4VY | A | 1556 | ic50 | = | 331.7 | uM | -3.479255 | MOAD | ic50=331.7uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | CN(CCO)c1ccc(Br)cn1 | 231.093 | 1.2726 | 36.36 | 3 | 12 | 1 | 3 | 0.850519 |
5ai5 | 2.28 | 2,015 | BSU | A | 1551 | ic50 | = | 0.093 | uM | -7.031517 | MOAD | ic50=0.093uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | O=C(Nc1ccccc1)Nc1ccccc1 | 212.252 | 3.3306 | 41.13 | 2 | 16 | 2 | 1 | 0.787195 |
5ai6 | 2.3 | 2,015 | 4XH | A | 1551 | ic50 | = | 40.19 | uM | -4.395882 | MOAD | ic50=40.19uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | Brc1cccc2ncccc12 | 208.058 | 2.9973 | 12.89 | 0 | 11 | 0 | 1 | 0.647933 |
5ai8 | 1.85 | 2,015 | K2T | A | 1552 | ic50 | = | 125.6 | uM | -3.90101 | MOAD | ic50=125.6uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | Cc1ccc2nc(N)sc2c1 | 164.233 | 2.18692 | 38.91 | 0 | 11 | 1 | 3 | 0.647835 |
5ai9 | 1.8 | 2,015 | K78 | A | 1552 | ic50 | = | 0.244 | uM | -6.61261 | MOAD | ic50=0.244uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | CC(C)(C)c1cc(Br)c(O)c(C[NH2+]CCCc2ccccc2)c1 | 377.346 | 4.1484 | 36.84 | 6 | 23 | 2 | 1 | 0.729508 |
5aia | 2.26 | 2,015 | KWB | A | 1553 | ic50 | = | 6.268 | uM | -5.202871 | MOAD | ic50=6.268uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | O=C([O-])c1cc(C2CCCCC2)ccc1O | 219.26 | 1.8034 | 60.36 | 2 | 16 | 1 | 3 | 0.824651 |
5aib | 1.95 | 2,015 | KJU | A | 1552 | ic50 | = | 160 | uM | -3.79588 | MOAD | ic50=160.0uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | O=C1COc2ccc(Cl)cc2N1 | 183.594 | 1.6709 | 38.33 | 0 | 12 | 1 | 2 | 0.664665 |
5aic | 1.89 | 2,015 | TGX | A | 1550 | ic50 | = | 49.6 | uM | -4.304518 | MOAD | ic50=49.6uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | Cc1ccc2c(c1)SCC(=O)N2 | 179.244 | 2.03922 | 29.1 | 0 | 12 | 1 | 2 | 0.65997 |
5aip | 2.3 | 2,016 | 4HP | B | 1146 | kd | = | 1.5 | mM | -2.823909 | MOAD | Kd=1.5mM | Q7DD70,Q7DD70 | TRANSCRIPTIONAL REGULATOR, MARR FAMILY,TRANSCRIPTIONAL REGULATOR, MARR FAMILY | O=C([O-])Cc1ccc(O)cc1 | 151.141 | -0.3154 | 60.36 | 2 | 11 | 1 | 3 | 0.629976 |
5ais | 1.85 | 2,015 | CWC | A | 1200 | kd | = | 0.57 | uM | -6.244125 | MOAD | Kd=0.57uM | O60760,O60760 | HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE,HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE | C[NH+](C)CCCC(=O)Nc1cncc(-c2cccc3[nH]ccc23)c1 | 323.42 | 2.0931 | 62.22 | 6 | 24 | 3 | 2 | 0.650375 |
5ais | 1.85 | 2,015 | CWC | B | 1200 | kd | = | 0.57 | uM | -6.244125 | MOAD | Kd=0.57uM | O60760,O60760 | HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE,HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE | C[NH+](C)CCCC(=O)Nc1cncc(-c2cccc3[nH]ccc23)c1 | 323.42 | 2.0931 | 62.22 | 6 | 24 | 3 | 2 | 0.650375 |
5ais | 1.85 | 2,015 | CWC | C | 1200 | kd | = | 0.57 | uM | -6.244125 | MOAD | Kd=0.57uM | O60760,O60760 | HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE,HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE | C[NH+](C)CCCC(=O)Nc1cncc(-c2cccc3[nH]ccc23)c1 | 323.42 | 2.0931 | 62.22 | 6 | 24 | 3 | 2 | 0.650375 |
5ais | 1.85 | 2,015 | CWC | D | 1200 | kd | = | 0.57 | uM | -6.244125 | MOAD | Kd=0.57uM | O60760,O60760 | HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE,HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE | C[NH+](C)CCCC(=O)Nc1cncc(-c2cccc3[nH]ccc23)c1 | 323.42 | 2.0931 | 62.22 | 6 | 24 | 3 | 2 | 0.650375 |
5aiv | 2.04 | 2,015 | M1W | A | 1200 | kd | = | 0.65 | uM | -6.187087 | MOAD | Kd=0.65uM | O60760,O60760 | HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE,HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE | COCCCNC(=O)c1nc(-c2cccc3[nH]ccc23)no1 | 300.318 | 1.9842 | 93.04 | 6 | 22 | 2 | 5 | 0.678985 |
5aiv | 2.04 | 2,015 | M1W | B | 1200 | kd | = | 0.65 | uM | -6.187087 | MOAD | Kd=0.65uM | O60760,O60760 | HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE,HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE | COCCCNC(=O)c1nc(-c2cccc3[nH]ccc23)no1 | 300.318 | 1.9842 | 93.04 | 6 | 22 | 2 | 5 | 0.678985 |
5aiv | 2.04 | 2,015 | M1W | C | 1200 | kd | = | 0.65 | uM | -6.187087 | MOAD | Kd=0.65uM | O60760,O60760 | HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE,HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE | COCCCNC(=O)c1nc(-c2cccc3[nH]ccc23)no1 | 300.318 | 1.9842 | 93.04 | 6 | 22 | 2 | 5 | 0.678985 |
5aiv | 2.04 | 2,015 | M1W | D | 1200 | kd | = | 0.65 | uM | -6.187087 | MOAD | Kd=0.65uM | O60760,O60760 | HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE,HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE | COCCCNC(=O)c1nc(-c2cccc3[nH]ccc23)no1 | 300.318 | 1.9842 | 93.04 | 6 | 22 | 2 | 5 | 0.678985 |
5aix | 2.1 | 2,015 | KRX | B | 1201 | kd | = | 0.012 | uM | -7.920819 | MOAD | Kd=0.012uM | O60760,O60760 | HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE,HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE | COc1cccc(-c2ccc(C(=O)N[C@H]3CC[N@H+](CC(F)(F)F)CC3)cn2)c1 | 394.417 | 2.0966 | 55.66 | 5 | 28 | 2 | 3 | 0.816809 |
5aix | 2.1 | 2,015 | KRX | C | 1201 | kd | = | 0.012 | uM | -7.920819 | MOAD | Kd=0.012uM | O60760,O60760 | HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE,HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE | COc1cccc(-c2ccc(C(=O)N[C@H]3CC[N@H+](CC(F)(F)F)CC3)cn2)c1 | 394.417 | 2.0966 | 55.66 | 5 | 28 | 2 | 3 | 0.816809 |
5ajq | 2.2 | 2,015 | DB8 | A | 800 | kd | = | 7 | nM | -8.154902 | BindingDB | IC50=52nM,Kd=7nM | O94804,O94804 | SERINE/THREONINE-PROTEIN KINASE 10,SERINE/THREONINE-PROTEIN KINASE 10 | COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 531.464 | 3.77328 | 84.08 | 9 | 36 | 2 | 7 | 0.407013 |
5ajq | 2.2 | 2,015 | DB8 | B | 800 | kd | = | 7 | nM | -8.154902 | BindingDB | IC50=52nM,Kd=7nM | O94804,O94804 | SERINE/THREONINE-PROTEIN KINASE 10,SERINE/THREONINE-PROTEIN KINASE 10 | COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 531.464 | 3.77328 | 84.08 | 9 | 36 | 2 | 7 | 0.407013 |
5ajv | 3.01 | 2,015 | 8R2 | B | 1449 | ic50 | >= | 30,000 | nM | -4.522879 | BindingDB | IC50=>30000nM | Q16875 | HUMAN PFKFB3 | N#Cc1c(N)[nH]c2ccc(Oc3ccc(NC(=O)[C@@H]([NH3+])CO)cc3)cc12 | 352.374 | 0.95538 | 151.8 | 5 | 26 | 5 | 5 | 0.462862 |
5ajw | 2.5 | 2,015 | S6L | A | 1449 | ic50 | = | 0.104 | uM | -6.982967 | MOAD | ic50=0.104uM | Q16875 | 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3 | N#Cc1c(N)n(Cc2ccccc2)c2ccc(Oc3ccc(NC(=O)C[NH3+])cc3)cc12 | 412.473 | 3.11618 | 120.71 | 6 | 31 | 3 | 5 | 0.450425 |
5ajx | 2.58 | 2,015 | FD9 | A | 1448 | ic50 | >= | 30,000 | nM | -4.522879 | BindingDB | IC50=>30000nM | Q16875 | 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3 | Cc1noc(C)c1Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCC[NH2+]4)cc3)ccc21 | 456.526 | 3.62272 | 109.69 | 6 | 34 | 2 | 6 | 0.460504 |
5ajy | 2.37 | 2,015 | 87T | A | 1448 | ic50 | = | 0.496 | uM | -6.304518 | MOAD | ic50=0.496uM | Q16875 | 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3 | Cn1cc(-c2c[nH]c3ccc(Oc4ccc(NC(=O)C[NH3+])cc4)cc23)cn1 | 362.413 | 2.5411 | 99.58 | 5 | 27 | 3 | 4 | 0.508565 |
5ajz | 2.35 | 2,015 | MJP | A | 1449 | ic50 | = | 2.01 | uM | -5.696804 | MOAD | ic50=2.01uM | Q16875 | 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3 | N#Cc1c[nH]c2ccc(Oc3ccc(NC(=O)C[NH3+])cc3)cc12 | 307.333 | 2.01228 | 105.55 | 4 | 23 | 3 | 3 | 0.686135 |
5ak0 | 2.03 | 2,015 | 8V1 | A | 1450 | ic50 | = | 0.021 | uM | -7.677781 | MOAD | ic50=0.021uM | Q16875 | 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3 | Cn1cc(-c2cn(C)c3ccc(Oc4ccc(NC(=O)[C@@H]5CCC[NH2+]5)cc4)cc23)cn1 | 416.505 | 3.0354 | 77.69 | 5 | 31 | 2 | 5 | 0.524996 |
5ak2 | 2.19 | 2,015 | 85Z | A | 1553 | ic50 | = | 0.0039 | uM | -8.408935 | MOAD | ic50=0.0039uM | P03372 | ESTROGEN RECEPTOR | Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)[O-])cc2)c2ccc(O)cc2oc1=O | 429.423 | 3.96702 | 90.57 | 5 | 32 | 1 | 5 | 0.383018 |
5ak2 | 2.19 | 2,015 | 85Z | B | 1546 | ic50 | = | 0.0039 | uM | -8.408935 | MOAD | ic50=0.0039uM | P03372 | ESTROGEN RECEPTOR | Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)[O-])cc2)c2ccc(O)cc2oc1=O | 429.423 | 3.96702 | 90.57 | 5 | 32 | 1 | 5 | 0.383018 |
5ak3 | 2.28 | 2,015 | XM0 | A | 1553 | ic50 | = | 8.49 | uM | -5.071092 | MOAD | ic50=8.49uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | [NH3+]C1Cc2ccccc2C1 | 134.202 | 0.3957 | 27.64 | 0 | 10 | 1 | 0 | 0.531557 |
5ak4 | 1.79 | 2,015 | GVG | A | 1552 | ic50 | = | 59.2 | uM | -4.227678 | MOAD | ic50=59.2uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | Cc1n[nH]cc1-c1ccccc1 | 158.204 | 2.38512 | 28.68 | 1 | 12 | 1 | 1 | 0.677799 |
5ak4 | 1.79 | 2,015 | GVG | A | 1550 | ic50 | = | 59.2 | uM | -4.227678 | MOAD | ic50=59.2uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | Cc1n[nH]cc1-c1ccccc1 | 158.204 | 2.38512 | 28.68 | 1 | 12 | 1 | 1 | 0.677799 |
5ak4 | 1.79 | 2,015 | GVG | A | 1551 | ic50 | = | 59.2 | uM | -4.227678 | MOAD | ic50=59.2uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | Cc1n[nH]cc1-c1ccccc1 | 158.204 | 2.38512 | 28.68 | 1 | 12 | 1 | 1 | 0.677799 |
5ak5 | 2.22 | 2,015 | V2Z | A | 1551 | ic50 | = | 0.086 | uM | -7.065502 | MOAD | ic50=0.086uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | CCCc1nc(-c2cccnc2)c[nH]c1=O | 215.256 | 1.7844 | 58.64 | 3 | 16 | 1 | 3 | 0.848629 |
5ak6 | 2.15 | 2,015 | YPN | A | 1554 | ic50 | = | 326.4 | uM | -3.48625 | MOAD | ic50=326.4uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | OCCSc1ccc(Cl)cn1 | 189.667 | 1.8194 | 33.12 | 3 | 11 | 1 | 3 | 0.736897 |
5ak6 | 2.15 | 2,015 | YPN | A | 1553 | ic50 | = | 326.4 | uM | -3.48625 | MOAD | ic50=326.4uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | OCCSc1ccc(Cl)cn1 | 189.667 | 1.8194 | 33.12 | 3 | 11 | 1 | 3 | 0.736897 |
5ake | 2.26 | 2,015 | 6N0 | A | 1553 | ic50 | = | 0.015 | uM | -7.823909 | MOAD | ic50=0.015uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | O=C(Nc1ccc2c(c1)-c1ccccc1S2(=O)=O)N1CCC(F)(F)CC1 | 378.4 | 3.7628 | 66.48 | 1 | 26 | 1 | 3 | 0.701102 |
5akg | 2.51 | 2,015 | 6N6 | A | 1550 | ic50 | = | 34,810 | nM | -4.458296 | BindingDB | IC50=34810nM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | Nc1nnc(-c2cccs2)s1 | 183.261 | 1.8488 | 51.8 | 1 | 11 | 1 | 5 | 0.733659 |
5akh | 2.1 | 2,015 | 6NM | A | 1552 | ic50 | = | 0.256 | uM | -6.59176 | MOAD | ic50=0.256uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | FC(F)(F)c1cccc(-c2[nH]ncc2-c2ccncc2)c1 | 289.26 | 4.1575 | 41.57 | 2 | 21 | 1 | 2 | 0.76938 |
5aki | 1.81 | 2,015 | 6NF | A | 1558 | ic50 | = | 0.754 | uM | -6.122629 | MOAD | ic50=0.754uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | c1cc(-c2cc(NCC3CCCCC3)n[nH]2)ccn1 | 256.353 | 3.4639 | 53.6 | 4 | 19 | 2 | 3 | 0.880389 |
5akj | 2.03 | 2,015 | 6N4 | A | 1555 | ic50 | < | 1.37 | uM | -5.863279 | MOAD | ic50<1.37uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | OCCSc1nc2ccccc2[nH]1 | 194.259 | 1.6473 | 48.91 | 3 | 13 | 2 | 3 | 0.73028 |
5akk | 1.9 | 2,015 | 1P8 | A | 1550 | ic50 | = | 99.3 | uM | -4.003051 | MOAD | ic50=99.3uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | O=C1Cc2ccc(Br)cc2N1 | 212.046 | 1.9437 | 29.1 | 0 | 11 | 1 | 1 | 0.698993 |
5akk | 1.9 | 2,015 | 1P8 | A | 1551 | ic50 | = | 99.3 | uM | -4.003051 | MOAD | ic50=99.3uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | O=C1Cc2ccc(Br)cc2N1 | 212.046 | 1.9437 | 29.1 | 0 | 11 | 1 | 1 | 0.698993 |
5akl | 2.0 | 2,015 | 6N8 | A | 1551 | ic50 | < | 0.086 | uM | -7.065502 | MOAD | ic50<0.086uM | P34913 | BIFUNCTIONAL EPOXIDE HYDROLASE 2 | O=C(NCCC(c1ccccc1)c1ccccc1)n1cccc1 | 304.393 | 4.268 | 34.03 | 5 | 23 | 1 | 2 | 0.75024 |
5aku | 1.8 | 2,015 | 29F | A | 2164 | ic50 | = | 150 | nM | -6.823909 | MOAD | ic50=150.0nM | Q9H2K2 | TANKYRASE-2 | CC(C)(C)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 278.355 | 3.8876 | 45.75 | 1 | 21 | 1 | 2 | 0.733725 |
5aku | 1.8 | 2,015 | 29F | B | 2164 | ic50 | = | 150 | nM | -6.823909 | MOAD | ic50=150.0nM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | CC(C)(C)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 278.355 | 3.8876 | 45.75 | 1 | 21 | 1 | 2 | 0.733725 |
5akw | 2.07 | 2,015 | NKI | A | 2163 | ic50 | = | 410 | nM | -6.387216 | MOAD | ic50=410.0nM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | O=C1N[C@@H](c2ccc(Cl)cc2)Nc2ccccc21 | 258.708 | 3.1941 | 41.13 | 1 | 18 | 2 | 2 | 0.824803 |
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