Ligand |
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| Ligand Name: ~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide | ||
| Canonical SMILES: n1cnc(OC)c(c12)c(c[nH]2)-c3cccc(c3)NC(=O)C=C | ||
| Standard InChI: InChI=1S/C16H14N4O2/c1-3-13(21)20-11-6-4-5-10(7-11)12-8-17-15-14(12)16(22-2)19-9-18-15/h3-9H,1H2,2H3,(H,20,21)(H,17,18,19) | ||
| HET Code: GUW | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H14N4O2 | Mol. Weight: 294.11166 | logP: 2.758 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 79.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 345 | A | 26.52 | 12.02 | Vinyl Carbonyl |  |
Binding Affinity |
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