BDBM10567 (3S)-3-[(5-bromopyridin-3-yl)formamido]-5-{[(4-fluorophenyl)methyl]sulfanyl}-4-oxopentanoic acid::nicotinyl aspartyl ketone 17

SMILES: OC(=O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CSCc1ccc(F)cc1

InChI Key: InChIKey=BEZANDXSEWBNME-HNNXBMFYSA-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 = 10567   

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))	BDBM10567 ((3S)-3-[(5-bromopyridin-3-yl)formamido]-5-{[(4-flu...) Show SMILES OC(=O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CSCc1ccc(F)cc1 |r| Show InChI InChI=1S/C18H16BrFN2O4S/c19-13-5-12(7-21-8-13)18(26)22-15(6-17(24)25)16(23)10-27-9-11-1-3-14(20)4-2-11/h1-5,7-8,15H,6,9-10H2,(H,22,26)(H,24,25)/t15-/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	1.20E+3	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