Ligand |
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| Ligand Name: 1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one | ||
| Canonical SMILES: Cn1ccnc1COc2ccc(cc2Cl)-c(c(c34)c(N)ncn4)nn3[C@@H]5CCCN(C5)C(=O)C=C | ||
| Standard InChI: InChI=1S/C24H25ClN8O2/c1-3-20(34)32-9-4-5-16(12-32)33-24-21(23(26)28-14-29-24)22(30-33)15-6-7-18(17(25)11-15)35-13-19-27-8-10-31(19)2/h3,6-8,10-11,14,16H,1,4-5,9,12-13H2,2H3,(H2,26,28,29)/t16-/m1/s1 | ||
| HET Code: 80U | PubChem: 130203720 | |
| DrugBank: - | ChEMBL: CHEMBL4060187 | |
| Molecular Formula: C24H25ClN8O2 | Mol. Weight: 492.1789 | logP: 3.3909 |
| HBD: 1 | HBA: 9 | |
| #Rotatable Bonds: 6 | TPSA: 116.98 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 797 | A | 24.16 | - | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 5.3 nM |