Ligand |
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| Ligand Name: CRA-27934 | ||
| Canonical SMILES: Oc1ccc(cc1)[C@@H](C(F)(F)F)N[C@H](C(=O)NC2(C#N)CC2)CS(=O)(=O)Cc3ccccc3 | ||
| Standard InChI: InChI=1S/C22H22F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-13H2,(H,28,30)/t18-,19-/m0/s1 | ||
| HET Code: CRV | PubChem: 11283042 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H22F3N3O4S | Mol. Weight: 481.12833 | logP: 2.74118 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 9 | TPSA: 119.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | B | 16.47 | 10.72 | Nitrile |  |
Binding Affinity |
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