Ligand |
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| Ligand Name: CRA-29728 | ||
| Canonical SMILES: Fc1ccc(cc1)[C@@H](C(F)(F)F)N[C@H](C(=O)NC2(C#N)CC2)CS(=O)(=O)N3CCOCC3 | ||
| Standard InChI: InChI=1S/C19H22F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-11H2,(H,26,28)/t15-,16-/m0/s1 | ||
| HET Code: C28 | PubChem: 11576559 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H22F4N4O4S | Mol. Weight: 478.1298 | logP: 1.22168 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 8 | TPSA: 111.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | B | 16.62 | 11.31 | Nitrile |  |
Binding Affinity |
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