Ligand |
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| Ligand Name: 4-oxo-3-{6-[4-(quinoxalin-2-yloxy)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-butyric acid | ||
| Canonical SMILES: OC(=O)C[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c1cccs1)C=O | ||
| Standard InChI: InChI=1S/C29H28N4O6S/c34-18-20(16-27(35)36)32-29(38)22(25-9-5-15-40-25)6-3-4-14-30-28(37)19-10-12-21(13-11-19)39-26-17-31-23-7-1-2-8-24(23)33-26/h1-2,5,7-13,15,17-18,20,22H,3-4,6,14,16H2,(H,30,37)(H,32,38)(H,35,36)/t20-,22+/m0/s1 | ||
| HET Code: YBH | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C29H28N4O6S | Mol. Weight: 560.173 | logP: 4.3259 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 14 | TPSA: 147.58 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 285 | A | 29.9 | 12.76 | Aldehyde |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 43 nM |