Ligand |
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| Ligand Name: 4-(6-Ethynyl-9H-purin-2-ylamino)benzenesulfonamide | ||
| Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Nc(nc(c23)[nH]cn3)nc2C#C | ||
| Standard InChI: InChI=1S/C13H10N6O2S/c1-2-10-11-12(16-7-15-11)19-13(18-10)17-8-3-5-9(6-4-8)22(14,20)21/h1,3-7H,(H2,14,20,21)(H2,15,16,17,18,19) | ||
| HET Code: LD5 | PubChem: 137640457 | |
| DrugBank: - | ChEMBL: CHEMBL4074015 | |
| Molecular Formula: C13H10N6O2S | Mol. Weight: 314.0586 | logP: 0.7252 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 3 | TPSA: 126.65 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 22 | A | 40.01 | 11.6 | Alkyne |  |
Binding Affinity |
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