Ligand |
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| Ligand Name: N-[1-(3-bromo-5,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide | ||
| Canonical SMILES: COc1cc(Br)cc(c1OC)CN2CCC(CC2)NC(=O)CCCS | ||
| Standard InChI: InChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22) | ||
| HET Code: F1L | PubChem: 25134253 | |
| DrugBank: DB07738 | ChEMBL: CHEMBL1232614 | |
| Molecular Formula: C18H27BrN2O3S | Mol. Weight: 430.0926 | logP: 3.2569 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 50.8 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 332 | A | 7.42 | 99.99 | Thiol |  |
Binding Affinity |
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