Ligand |
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| Ligand Name: N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]prop-2-enamide | ||
| Canonical SMILES: COc1nn(C)cc1Nc2nc(nc(c23)n(cn3)C)N4C[C@@H](F)[C@@H](C4)NC(=O)C=C | ||
| Standard InChI: InChI=1S/C18H22FN9O2/c1-5-13(29)21-11-8-28(6-10(11)19)18-23-15(14-16(24-18)26(2)9-20-14)22-12-7-27(3)25-17(12)30-4/h5,7,9-11H,1,6,8H2,2-4H3,(H,21,29)(H,22,23,24)/t10-,11-/m1/s1 | ||
| HET Code: 8BS | PubChem: 91668194 | |
| DrugBank: DB16228 | ChEMBL: CHEMBL3989970 | |
| Molecular Formula: C18H22FN9O2 | Mol. Weight: 415.18805 | logP: 0.6779 |
| HBD: 2 | HBA: 10 | |
| #Rotatable Bonds: 6 | TPSA: 115.02 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 797 | A | 28.3 | 12.56 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 13 nM |