Ligand |
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| Ligand Name: (2E)-2-[(E)-(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile | ||
| Canonical SMILES: CC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@H](C1)n2nc(c(c23)c(N)ncn3)-c4ccc(cc4)Oc5ccccc5 | ||
| Standard InChI: InChI=1S/C30H31N7O2/c1-30(2,3)16-21(17-31)29(38)36-15-7-8-22(18-36)37-28-25(27(32)33-19-34-28)26(35-37)20-11-13-24(14-12-20)39-23-9-5-4-6-10-23/h4-6,9-14,16,19,22H,7-8,15,18H2,1-3H3,(H2,32,33,34)/b21-16+/t22-/m1/s1 | ||
| HET Code: 4C9 | PubChem: 89216860 | |
| DrugBank: - | ChEMBL: CHEMBL4212697 | |
| Molecular Formula: C30H31N7O2 | Mol. Weight: 521.2539 | logP: 5.52738 |
| HBD: 1 | HBA: 8 | |
| #Rotatable Bonds: 5 | TPSA: 122.95 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 481 | A | 46.45 | 13.16 | Alpha-Cyanovinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 4.6 nM |