Ligand |
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| Ligand Name: CRA-14009 | ||
| Canonical SMILES: c1ccccc1S(=O)(=O)CC[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](CCc3ccccc3)/C=C/S(=O)(=O)c4ccccc4 | ||
| Standard InChI: InChI=1S/C32H37N3O7S2/c36-31(30(34-32(37)35-20-22-42-23-21-35)19-25-44(40,41)29-14-8-3-9-15-29)33-27(17-16-26-10-4-1-5-11-26)18-24-43(38,39)28-12-6-2-7-13-28/h1-15,18,24,27,30H,16-17,19-23,25H2,(H,33,36)(H,34,37)/b24-18+/t27-,30-/m0/s1 | ||
| HET Code: MQQ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C32H37N3O7S2 | Mol. Weight: 639.2073 | logP: 3.366 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 13 | TPSA: 138.95 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | A | 19.18 | 13.36 | Vinyl Sulfonyl |  |
Binding Affinity |
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