Ligand |
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| Ligand Name: 3-{4-amino-1-[(3S)-1-propenoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide | ||
| Canonical SMILES: CC(C)c1ccc(cc1)NC(=O)c2cccc(c2)-c3nn(c(c34)ncnc4N)[C@H]5CCCN(C5)C(=O)C=C | ||
| Standard InChI: InChI=1S/C29H31N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h4-5,7-8,10-13,15,17-18,23H,1,6,9,14,16H2,2-3H3,(H,33,38)(H2,30,31,32)/t23-/m0/s1 | ||
| HET Code: 13J | PubChem: 71450149 | |
| DrugBank: - | ChEMBL: CHEMBL2179816 | |
| Molecular Formula: C29H31N7O2 | Mol. Weight: 509.25394 | logP: 4.8007 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 119.03 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 442 | A | 31.31 | 10.34 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 400 nM |