Ligand |
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| Ligand Name: (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | ||
| Canonical SMILES: c12cc(Cl)c(cc1)OC/C=C\CCc3c(cccc3)C(=O)N[C@@H](C2)C(=O)NC4(C#N)CC4 | ||
| Standard InChI: InChI=1S/C25H24ClN3O3/c26-20-14-17-9-10-22(20)32-13-5-1-2-6-18-7-3-4-8-19(18)23(30)28-21(15-17)24(31)29-25(16-27)11-12-25/h1,3-5,7-10,14,21H,2,6,11-13,15H2,(H,28,30)(H,29,31)/b5-1-/t21-/m0/s1 | ||
| HET Code: C7Q | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H24ClN3O3 | Mol. Weight: 449.1506 | logP: 3.73468 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 91.22 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 15.17 | 13.02 | Nitrile |  |
Binding Affinity |
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