Ligand |
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| Ligand Name: 3-{6-[(8-hydroxy-quinoline-2-carbonyl)-amino]-2-thiophen-2-yl-hexanoylamino}-4-oxo-butyric acid | ||
| Canonical SMILES: OC(=O)C[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccc2cccc(O)c2n1)c1cccs1)C=O | ||
| Standard InChI: InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17+/m0/s1 | ||
| HET Code: HQC | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C24H25N3O6S | Mol. Weight: 483.1464 | logP: 2.8442 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 12 | TPSA: 145.69 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 285 | A | 28.97 | 12.79 | Aldehyde |  |
Binding Affinity |
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