Ligand |
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| Ligand Name: (3S,14Z)-22-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.0⁶,¹¹]docosa-1(20),6,8,10,14,18,21-heptaene-3-carboxamide | ||
| Canonical SMILES: c1cccc(c12)OC\C=C\COc3ccc(cc3Cl)C[C@H](NC2=O)C(=O)NC4(C#N)CC4 | ||
| Standard InChI: InChI=1S/C24H22ClN3O4/c25-18-13-16-7-8-21(18)32-12-4-3-11-31-20-6-2-1-5-17(20)22(29)27-19(14-16)23(30)28-24(15-26)9-10-24/h1-8,13,19H,9-12,14H2,(H,27,29)(H,28,30)/b4-3+/t19-/m0/s1 | ||
| HET Code: C3E | PubChem: 71656261 | |
| DrugBank: - | ChEMBL: CHEMBL4110750 | |
| Molecular Formula: C24H22ClN3O4 | Mol. Weight: 451.12988 | logP: 3.18088 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 2 | TPSA: 100.45 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 17.67 | 12.91 | Nitrile |  |
Binding Affinity |
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