Ligand |
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| Ligand Name: N-[(S)-(1-{[(3-{[2-(2-azidoacetamido)ethyl]disulfanyl}propyl)carbamoyl]methyl}-1H-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide | ||
| Canonical SMILES: NS(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](c2ccccc2)c3cnnn3CC(=O)NCCCSSCCNC(=O)CN=[N+]=[N-] | ||
| Standard InChI: InChI=1S/C25H30N10O5S3/c26-33-30-16-22(36)29-12-14-42-41-13-4-11-28-23(37)17-35-21(15-31-34-35)24(18-5-2-1-3-6-18)32-25(38)19-7-9-20(10-8-19)43(27,39)40/h1-3,5-10,15,24H,4,11-14,16-17H2,(H,28,37)(H,29,36)(H,32,38)(H2,27,39,40)/t24-/m0/s1 | ||
| HET Code: DAW | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H30N10O5S3 | Mol. Weight: 646.15625 | logP: 1.7591 |
| HBD: 4 | HBA: 11 | |
| #Rotatable Bonds: 17 | TPSA: 226.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 64 | A | 23.27 | - | Disulfide |  |
Binding Affinity |
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