Ligand |
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| Ligand Name: 1-[(3R)-3-({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]prop-2-en-1-one | ||
| Canonical SMILES: C=CC(=O)N1CCC[C@H](C1)Nc2ncnc(c23)[nH]cc3 | ||
| Standard InChI: InChI=1S/C14H17N5O/c1-2-12(20)19-7-3-4-10(8-19)18-14-11-5-6-15-13(11)16-9-17-14/h2,5-6,9-10H,1,3-4,7-8H2,(H2,15,16,17,18)/t10-/m1/s1 | ||
| HET Code: 7KU | PubChem: 118116131 | |
| DrugBank: - | ChEMBL: CHEMBL4062946 | |
| Molecular Formula: C14H17N5O | Mol. Weight: 271.1433 | logP: 1.5468 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 73.91 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 909 | A | 23.35 | 11.12 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 56 nM |