Ligand |
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| Ligand Name: FIIN-3 | ||
| Canonical SMILES: COc1cc(OC)c(Cl)c(NC(=O)N(Cc2ccc(NC(=O)C=C)cc2)c2cc(Nc3ccc(cc3)N3CCN(C)CC3)ncn2)c1Cl | ||
| Standard InChI: InChI=1S/C34H36Cl2N8O4/c1-5-30(45)40-24-8-6-22(7-9-24)20-44(34(46)41-33-31(35)26(47-3)18-27(48-4)32(33)36)29-19-28(37-21-38-29)39-23-10-12-25(13-11-23)43-16-14-42(2)15-17-43/h5-13,18-19,21H,1,14-17,20H2,2-4H3,(H,40,45)(H,41,46)(H,37,38,39) | ||
| HET Code: FI3 | PubChem: 73707531 | |
| DrugBank: - | ChEMBL: CHEMBL4092990 | |
| Molecular Formula: C34H36Cl2N8O4 | Mol. Weight: 690.22363 | logP: 6.6592 |
| HBD: 3 | HBA: 9 | |
| #Rotatable Bonds: 11 | TPSA: 124.19 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 477 | A | 109.0 | 9.67 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 35.3 nM |