Ligand |
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| Ligand Name: 5-{[(4-{[(2S)-1-carboxy-4-(2,6-dichlorobenzoyloxy)-3-oxobutan-2-yl]carbamoyl}phenyl)methyl]sulfamoyl}-2-hydroxybenzoic acid | ||
| Canonical SMILES: OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C([O-])=O)cc1)C(=O)COC(=O)c1c(Cl)cccc1Cl | ||
| Standard InChI: InChI=1S/C27H22Cl2N2O11S/c28-18-2-1-3-19(29)24(18)27(39)42-13-22(33)20(11-23(34)35)31-25(36)15-6-4-14(5-7-15)12-30-43(40,41)16-8-9-21(32)17(10-16)26(37)38/h1-10,20,30,32H,11-13H2,(H,31,36)(H,34,35)(H,37,38)/p-1/t20-/m0/s1 | ||
| HET Code: 161 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H21Cl2N2O11S- | Mol. Weight: 651.02484 | logP: 1.5402 |
| HBD: 4 | HBA: 10 | |
| #Rotatable Bonds: 13 | TPSA: 216.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 163 | A | 27.25 | 13.71 | Acyloxymethyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 200 nM |