Ligand |
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| Ligand Name: 7-(ethenesulfonyl)-N-(oxan-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine | ||
| Canonical SMILES: C=CS(=O)(=O)N(C1)CCc(c12)cnc(n2)NC3CCOCC3 | ||
| Standard InChI: InChI=1S/C14H20N4O3S/c1-2-22(19,20)18-6-3-11-9-15-14(17-13(11)10-18)16-12-4-7-21-8-5-12/h2,9,12H,1,3-8,10H2,(H,15,16,17) | ||
| HET Code: CQ6 | PubChem: 122181354 | |
| DrugBank: - | ChEMBL: CHEMBL3590109 | |
| Molecular Formula: C14H20N4O3S | Mol. Weight: 324.1256 | logP: 0.8989 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 84.42 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 166 | A | 20.76 | 12.86 | Vinyl Sulfonyl |  |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 10000 nM , IC50 : 9000 nM |