Ligand |
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| Ligand Name: N-(3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}phenyl)prop-2-enamide | ||
| Canonical SMILES: C=CC(=O)Nc1cccc(c1)-c2ncnc(c23)[nH]cc3 | ||
| Standard InChI: InChI=1S/C15H12N4O/c1-2-13(20)19-11-5-3-4-10(8-11)14-12-6-7-16-15(12)18-9-17-14/h2-9H,1H2,(H,19,20)(H,16,17,18) | ||
| HET Code: 7KX | PubChem: 132277003 | |
| DrugBank: - | ChEMBL: CHEMBL4085582 | |
| Molecular Formula: C15H12N4O | Mol. Weight: 264.1011 | logP: 2.7494 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 70.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 909 | A | 29.66 | 11.32 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 29 nM |