Ligand |
||
 | ||
| Ligand Name: 1-[(3R)-3-{3-[1-(4-acetylphenyl)-1H-1,2,3-triazol-4-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl}piperidin-1-yl]prop-2-en-1-one | ||
| Canonical SMILES: CC(=O)c1ccc(cc1)-n2cc(nn2)-c3nn(c(c34)ncnc4N)[C@@H]5CCCN(C5)C(=O)C=C | ||
| Standard InChI: InChI=1S/C23H23N9O2/c1-3-19(34)30-10-4-5-17(11-30)32-23-20(22(24)25-13-26-23)21(28-32)18-12-31(29-27-18)16-8-6-15(7-9-16)14(2)33/h3,6-9,12-13,17H,1,4-5,10-11H2,2H3,(H2,24,25,26)/t17-/m1/s1 | ||
| HET Code: 862 | PubChem: 155561310 | |
| DrugBank: - | ChEMBL: CHEMBL4581088 | |
| Molecular Formula: C23H23N9O2 | Mol. Weight: 457.19748 | logP: 2.2083 |
| HBD: 1 | HBA: 10 | |
| #Rotatable Bonds: 5 | TPSA: 137.71 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 218 | A | 17.06 | 10.76 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |