Ligand |
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| Ligand Name: 5-({5-[(1-carboxy-4-chloro-3-oxobutan-2-yl)carbamoyl]-5-phenylpentyl}sulfamoyl)-2-hydroxybenzoic acid | ||
| Canonical SMILES: OC(=O)CC(NC(=O)C(CCCCNS(=O)(=O)C1=CC(C(O)=O)=C(O)C=C1)C1=CC=CC=C1)C(=O)CCl | ||
| Standard InChI: InChI=1S/C24H27ClN2O9S/c25-14-21(29)19(13-22(30)31)27-23(32)17(15-6-2-1-3-7-15)8-4-5-11-26-37(35,36)16-9-10-20(28)18(12-16)24(33)34/h1-3,6-7,9-10,12,17,19,26,28H,4-5,8,11,13-14H2,(H,27,32)(H,30,31)(H,33,34) | ||
| HET Code: 5PH | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C24H27ClN2O9S | Mol. Weight: 554.11255 | logP: 2.0902 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 15 | TPSA: 187.17 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 285 | A | 34.53 | 12.85 | Halomethyl Carbonyl |  |
Binding Affinity |
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