Ligand |
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| Ligand Name: tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropenoate | ||
| Canonical SMILES: Cc1ccc(cc1)-c2c(/C=C(\C#N)C(=O)OC(C)(C)C)n(CCCO)c(c23)ncnc3N | ||
| Standard InChI: InChI=1S/C24H27N5O3/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(31)32-24(2,3)4)29(10-5-11-30)22-20(19)21(26)27-14-28-22/h6-9,12,14,30H,5,10-11H2,1-4H3,(H2,26,27,28)/b17-12+ | ||
| HET Code: 0JH | PubChem: 52938516 | |
| DrugBank: - | ChEMBL: CHEMBL4061650 | |
| Molecular Formula: C24H27N5O3 | Mol. Weight: 433.2114 | logP: 3.62 |
| HBD: 2 | HBA: 8 | |
| #Rotatable Bonds: 6 | TPSA: 127.05 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 436 | A | 42.04 | 14.56 | Alpha-Cyanovinyl Carbonyl |  |
Binding Affinity |
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