Ligand |
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| Ligand Name: 1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one | ||
| Canonical SMILES: Oc1ccc(cc1)-c2nn(c(c23)ncnc3N)[C@@H]4CCCN(C4)C(=O)C=C | ||
| Standard InChI: InChI=1S/C19H20N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h2,5-8,11,13,26H,1,3-4,9-10H2,(H2,20,21,22)/t13-/m1/s1 | ||
| HET Code: J0E | PubChem: 137302575 | |
| DrugBank: - | ChEMBL: CHEMBL4072299 | |
| Molecular Formula: C19H20N6O2 | Mol. Weight: 364.16476 | logP: 2.1306 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 3 | TPSA: 110.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 218 | A | 16.12 | 10.17 | Vinyl Carbonyl |  |
Binding Affinity |
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