Ligand
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