Ligand |
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| Ligand Name: gabexate | ||
| Canonical SMILES: CCOC(=O)c1ccc(OC(=O)CCCCCNC(N)=N)cc1 | ||
| Standard InChI: InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19) | ||
| HET Code: GHS | PubChem: 3447 | |
| DrugBank: DB12831 | ChEMBL: CHEMBL87563 | |
| Molecular Formula: C16H23N3O4 | Mol. Weight: 321.16885 | logP: 1.81217 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 114.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 195 | A | 14.51 | - | Ester |  |
Binding Affinity |
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