Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50070499'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Caspase-3 (Homo sapiens (Human))	BDBM50070499 ((R)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-carboxy-p...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@H](CC=O)CC(O)=O Show InChI InChI=1S/C21H32N4O11/c1-10(2)18(21(36)23-12(6-7-26)8-16(30)31)25-19(34)13(4-5-15(28)29)24-20(35)14(9-17(32)33)22-11(3)27/h7,10,12-14,18H,4-6,8-9H2,1-3H3,(H,22,27)(H,23,36)(H,24,35)(H,25,34)(H,28,29)(H,30,31)(H,32,33)/t12-,13+,14+,18+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	438	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Drug Research Curated by ChEMBL					Assay Description Amidolytic activity of THP.1 cell lysate against Caspase-3 using C3-Asp-AMC as a substrate				Bioorg Med Chem Lett 8: 1477-82 (1999) Checked by Author BindingDB Entry DOI: 10.7270/Q2GB24KF
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