Ligand |
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| Ligand Name: APC-3316 | ||
| Canonical SMILES: CN1CCN(CC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1 | ||
| Standard InChI: InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/b24-19+/t28-,30-/m1/s1 | ||
| HET Code: 0IW | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C32H38N4O4S | Mol. Weight: 574.26135 | logP: 3.6599 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 11 | TPSA: 98.82 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | A | 17.37 | 13.51 | Vinyl Sulfonyl |  |
Binding Affinity |
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