Ligand |
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| Ligand Name: 6-(cyclohexylmethoxy)-N-[4-(ethenesulfonyl)phenyl]-9H-purin-2-amine | ||
| Canonical SMILES: C=CS(=O)(=O)c1ccc(cc1)Nc(n2)nc(c(c23)nc[nH]3)OCC4CCCCC4 | ||
| Standard InChI: InChI=1S/C20H23N5O3S/c1-2-29(26,27)16-10-8-15(9-11-16)23-20-24-18-17(21-13-22-18)19(25-20)28-12-14-6-4-3-5-7-14/h2,8-11,13-14H,1,3-7,12H2,(H2,21,22,23,24,25) | ||
| HET Code: 55S | PubChem: 118704754 | |
| DrugBank: - | ChEMBL: CHEMBL4518287 | |
| Molecular Formula: C20H23N5O3S | Mol. Weight: 413.15216 | logP: 3.9728 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 109.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | LYS 89 | A | 125.29 | 10.08 | Vinyl Sulfonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 1310 nM |