Ligand |
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| Ligand Name: 5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid | ||
| Canonical SMILES: OC(=O)c1cc(ccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)N1C(=O)C=CC1=O | ||
| Standard InChI: InChI=1S/C24H13NO7/c26-13-2-5-16-19(10-13)32-20-11-14(27)3-6-17(20)23(16)15-4-1-12(9-18(15)24(30)31)25-21(28)7-8-22(25)29/h1-11,26H,(H,30,31) | ||
| HET Code: F5M | PubChem: 4063014 | |
| DrugBank: - | ChEMBL: CHEMBL1614942 | |
| Molecular Formula: C24H13NO7 | Mol. Weight: 427.0692 | logP: 3.398 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 3 | TPSA: 125.12 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 166 | A | 9.16 | 11.25 | Vinyl Carbonyl |  |
Binding Affinity |
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