Ligand |
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| Ligand Name: 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID | ||
| Canonical SMILES: CC[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[C@@H](CC(O)=O)C=O | ||
| Standard InChI: InChI=1S/C27H31N5O5/c1-2-18(27(37)31-21(17-33)15-25(34)35)7-5-6-14-28-26(36)19-10-12-20(13-11-19)30-24-16-29-22-8-3-4-9-23(22)32-24/h3-4,8-13,16-18,21H,2,5-7,14-15H2,1H3,(H,28,36)(H,30,32)(H,31,37)(H,34,35)/t18-,21+/m1/s1 | ||
| HET Code: 4QB | PubChem: 5287520 | |
| DrugBank: - | ChEMBL: CHEMBL1230325 | |
| Molecular Formula: C27H31N5O5 | Mol. Weight: 505.2325 | logP: 3.4581 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 14 | TPSA: 150.38 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 285 | A | 29.26 | 12.9 | Aldehyde |  |
Binding Affinity |
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