Ligand |
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| Ligand Name: N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]prop-2-enamide | ||
| Canonical SMILES: COc1nn(C)cc1Nc2nc(nc(c23)n(cn3)C(C)C)N4C[C@@H](F)[C@@H](C4)NC(=O)C=C | ||
| Standard InChI: InChI=1S/C20H26FN9O2/c1-6-15(31)23-13-9-29(7-12(13)21)20-25-17(24-14-8-28(4)27-19(14)32-5)16-18(26-20)30(10-22-16)11(2)3/h6,8,10-13H,1,7,9H2,2-5H3,(H,23,31)(H,24,25,26)/t12-,13-/m1/s1 | ||
| HET Code: 8AM | PubChem: 118073560 | |
| DrugBank: - | ChEMBL: CHEMBL4216679 | |
| Molecular Formula: C20H26FN9O2 | Mol. Weight: 443.21936 | logP: 1.7218 |
| HBD: 2 | HBA: 10 | |
| #Rotatable Bonds: 7 | TPSA: 115.02 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 797 | A | 28.88 | 12.45 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 8 nM |