Ligand |
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| Ligand Name: CRA-14013 | ||
| Canonical SMILES: C[C@H]1ONC(C)=C1CS(=O)(=O)C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](CCc3ccccc3)/C=C/S(=O)(=O)c4ccccc4 | ||
| Standard InChI: InChI=1S/C31H40N4O8S2/c1-23-28(24(2)43-34-23)21-44(38,39)22-29(33-31(37)35-16-18-42-19-17-35)30(36)32-26(14-13-25-9-5-3-6-10-25)15-20-45(40,41)27-11-7-4-8-12-27/h3-12,15,20,24,26,29,34H,13-14,16-19,21-22H2,1-2H3,(H,32,36)(H,33,37)/b20-15+/t24-,26+,29+/m1/s1 | ||
| HET Code: BCQ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C31H40N4O8S2 | Mol. Weight: 660.22876 | logP: 2.1141 |
| HBD: 3 | HBA: 9 | |
| #Rotatable Bonds: 13 | TPSA: 160.21 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | A | 17.58 | 13.2 | Vinyl Sulfonyl |  |
Binding Affinity |
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