Ligand |
||
 | ||
| Ligand Name: 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide | ||
| Canonical SMILES: CC(C)(C)c1cccc(c1)NC(=O)c2cccc(c2)-c(c(c34)c(N)ncn4)nn3[C@@H]5CCCN(C5)C(=O)C=C | ||
| Standard InChI: InChI=1S/C30H33N7O2/c1-5-24(38)36-14-8-13-23(17-36)37-28-25(27(31)32-18-33-28)26(35-37)19-9-6-10-20(15-19)29(39)34-22-12-7-11-21(16-22)30(2,3)4/h5-7,9-12,15-16,18,23H,1,8,13-14,17H2,2-4H3,(H,34,39)(H2,31,32,33)/t23-/m1/s1 | ||
| HET Code: 18R | PubChem: 72200985 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C30H33N7O2 | Mol. Weight: 523.2696 | logP: 4.9748 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 5 | TPSA: 119.03 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 442 | A | 33.26 | 10.05 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 73 nM |
| BindingDB | IC50 : 2210 nM , IC50 : 73 nM , IC50 : 10 nM |