BDBM10568 (3S)-3-{[5-(diethylcarbamoyl)pyridin-3-yl]formamido}-5-{[(4-fluorophenyl)methyl]sulfanyl}-4-oxopentanoic acid::nicotinyl aspartyl ketone 20

SMILES: CCN(CC)C(=O)c1cncc(c1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccc(F)cc1

InChI Key: InChIKey=GMWABBWDGBVUSH-IBGZPJMESA-N

Data: 1 IC50

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Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 10568   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Caspase-3 (Homo sapiens (Human))	BDBM10568 ((3S)-3-{[5-(diethylcarbamoyl)pyridin-3-yl]formamid...) Show SMILES CCN(CC)C(=O)c1cncc(c1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccc(F)cc1 |r| Show InChI InChI=1S/C23H26FN3O5S/c1-3-27(4-2)23(32)17-9-16(11-25-12-17)22(31)26-19(10-21(29)30)20(28)14-33-13-15-5-7-18(24)8-6-15/h5-9,11-12,19H,3-4,10,13-14H2,1-2H3,(H,26,31)(H,29,30)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	620	n/a	n/a	n/a	n/a	7.0	37
Merck Frosst Canada & Co.					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...				Bioorg Med Chem Lett 13: 2137-40 (2003) Article DOI: 10.1016/s0960-894x(03)00390-1 BindingDB Entry DOI: 10.7270/Q25D8Q2X
					More data for this Ligand-Target Pair