Ligand |
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| Ligand Name: CRA-27566 | ||
| Canonical SMILES: C1COCCN1C(=O)N[C@@H](C[Si](C)(C)C)C(=O)NC2(C#N)CCS(=O)(=O)CC2 | ||
| Standard InChI: InChI=1S/C17H30N4O5SSi/c1-28(2,3)12-14(19-16(23)21-6-8-26-9-7-21)15(22)20-17(13-18)4-10-27(24,25)11-5-17/h14H,4-12H2,1-3H3,(H,19,23)(H,20,22)/t14-/m0/s1 | ||
| HET Code: CRL | PubChem: 10062711 | |
| DrugBank: - | ChEMBL: CHEMBL1231929 | |
| Molecular Formula: C17H30N4O5SSi | Mol. Weight: 430.17062 | logP: 0.32218 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 128.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | B | 17.16 | 12.83 | Nitrile |  |
Binding Affinity |
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