Ligand |
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| Ligand Name: 4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AMIDE | ||
| Canonical SMILES: c1ccccc1S(=O)(=O)/C=C/[C@H](CCC)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCC(CC3)N4CCOCC4 | ||
| Standard InChI: InChI=1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/b23-16+/t26-,29-/m0/s1 | ||
| HET Code: MYP | PubChem: 5288869 | |
| DrugBank: - | ChEMBL: CHEMBL1234556 | |
| Molecular Formula: C31H42N4O5S | Mol. Weight: 582.2876 | logP: 3.3764 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 11 | TPSA: 108.05 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | A | 18.37 | 13.49 | Vinyl Sulfonyl |  |
Binding Affinity |
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