Ligand |
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| Ligand Name: Camostat | ||
| Canonical SMILES: CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1 | ||
| Standard InChI: InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23) | ||
| HET Code: 1JZ | PubChem: 2536 | |
| DrugBank: DB13729 | ChEMBL: CHEMBL590799 | |
| Molecular Formula: C20H22N4O5 | Mol. Weight: 398.15903 | logP: 1.38507 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 134.81 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 195 | B | 11.37 | - | Ester |  |
Binding Affinity |
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