Ligand |
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| Ligand Name: N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]prop-2-enamide | ||
| Canonical SMILES: C=CC(=O)N[C@@H]1CN(C[C@H]1F)c(n2)nc(c(c23)ncn3C(C)C)Nc4cnn(C)c4 | ||
| Standard InChI: InChI=1S/C19H24FN9O/c1-5-15(30)24-14-9-28(8-13(14)20)19-25-17(23-12-6-22-27(4)7-12)16-18(26-19)29(10-21-16)11(2)3/h5-7,10-11,13-14H,1,8-9H2,2-4H3,(H,24,30)(H,23,25,26)/t13-,14-/m1/s1 | ||
| HET Code: 8BP | PubChem: 118073677 | |
| DrugBank: - | ChEMBL: CHEMBL3608429 | |
| Molecular Formula: C19H24FN9O | Mol. Weight: 413.20877 | logP: 1.7132 |
| HBD: 2 | HBA: 9 | |
| #Rotatable Bonds: 6 | TPSA: 105.79 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 797 | A | 28.06 | 12.41 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 2 nM |