Ligand |
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Ligand Name: (3R)-3-[2-(acetylsulfanyl)acetamido]-5-(2,6-dichlorobenzoyloxy)-4-oxopentanoic acid | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB61 | PubChem: - | |
Synonym(s): - | ||
DrugBank: - | ChEMBL: - | |
Canonical SMILES: CC(=O)SCC(=O)N[C@H](CC(O)=O)C(=O)COC(=O)c1c(Cl)cccc1Cl | ||
Standard InChI: InChI=1S/C16H15Cl2NO7S/c1-8(20)27-7-13(22)19-11(5-14(23)24)12(21)6-26-16(25)15-9(17)3-2-4-10(15)18/h2-4,11H,5-7H2,1H3,(H,19,22)(H,23,24)/t11-/m1/s1 | ||
Molecular Formula: C16H15Cl2NO7S | Mol. Weight: 434.99463 | logP: 1.9585 |
HBD: 2 | HBA: 7 | |
#Rotatable Bonds: 9 | TPSA: 126.84 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Caspase-1 | P29466 (CASP1_HUMAN) | Homo sapiens (Human) | 1RWK | 158 |
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SHOW |
Caspase-3 | P42574 (CASP3_HUMAN) | Homo sapiens (Human) | 1NME | 158 |
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SHOW |