Ligand |
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| Ligand Name: N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethene-1-sulfonamide | ||
| Canonical SMILES: n1cnc(N)c(c12)c(nn2C(C)C)Cc3cccc(c3)NS(=O)(=O)C=C | ||
| Standard InChI: InChI=1S/C17H20N6O2S/c1-4-26(24,25)22-13-7-5-6-12(8-13)9-14-15-16(18)19-10-20-17(15)23(21-14)11(2)3/h4-8,10-11,22H,1,9H2,2-3H3,(H2,18,19,20) | ||
| HET Code: VSP | PubChem: 54756022 | |
| DrugBank: - | ChEMBL: CHEMBL2216823 | |
| Molecular Formula: C17H20N6O2S | Mol. Weight: 372.13684 | logP: 2.4654 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 115.79 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 338 | A | 22.57 | 12.64 | Vinyl Sulfonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 114 nM |
| BindingDB | IC50 : 3497 nM , IC50 : >5000 nM |