Ligand |
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| Ligand Name: 1-[(3aR,7aR)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-octahydro-1H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one | ||
| Canonical SMILES: C=CC(=O)N(C1)CC[C@H]([C@H]12)CCN2c3ncnc(c34)[nH]cc4 | ||
| Standard InChI: InChI=1S/C16H19N5O/c1-2-14(22)20-7-4-11-5-8-21(13(11)9-20)16-12-3-6-17-15(12)18-10-19-16/h2-3,6,10-11,13H,1,4-5,7-9H2,(H,17,18,19)/t11-,13-/m0/s1 | ||
| HET Code: 7KV | PubChem: 118115537 | |
| DrugBank: - | ChEMBL: CHEMBL4064018 | |
| Molecular Formula: C16H19N5O | Mol. Weight: 297.15897 | logP: 1.5711 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 65.12 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 909 | A | 22.72 | 11.58 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 47 nM |