Ligand |
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| Ligand Name: Methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropenoate | ||
| Canonical SMILES: Cc1ccc(cc1)-c(c(c23)c(N)ncn3)c(/C=C(\C#N)C(=O)OC)n2/C=C/CO | ||
| Standard InChI: InChI=1S/C21H19N5O3/c1-13-4-6-14(7-5-13)17-16(10-15(11-22)21(28)29-2)26(8-3-9-27)20-18(17)19(23)24-12-25-20/h3-8,10,12,27H,9H2,1-2H3,(H2,23,24,25)/b8-3+,15-10+ | ||
| HET Code: 0JG | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H19N5O3 | Mol. Weight: 389.1488 | logP: 2.5319 |
| HBD: 2 | HBA: 8 | |
| #Rotatable Bonds: 5 | TPSA: 127.05 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 436 | A | 40.75 | 12.42 | Alpha-Cyanovinyl Carbonyl |  |
Binding Affinity |
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