BDBM10575 (3S)-3-{[5-(cyclopropylsulfamoyl)pyridin-3-yl]formamido}-5-{[(4-fluorophenyl)methyl]sulfanyl}-4-oxopentanoic acid::nicotinyl aspartyl ketone 30

SMILES: OC(=O)C[C@H](NC(=O)c1cncc(c1)S(=O)(=O)NC1CC1)C(=O)CSCc1ccc(F)cc1

InChI Key: InChIKey=RWZIVCCQYZIEHZ-SFHVURJKSA-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 = 10575   

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))	BDBM10575 ((3S)-3-{[5-(cyclopropylsulfamoyl)pyridin-3-yl]form...) Show SMILES OC(=O)C[C@H](NC(=O)c1cncc(c1)S(=O)(=O)NC1CC1)C(=O)CSCc1ccc(F)cc1 |r| Show InChI InChI=1S/C21H22FN3O6S2/c22-15-3-1-13(2-4-15)11-32-12-19(26)18(8-20(27)28)24-21(29)14-7-17(10-23-9-14)33(30,31)25-16-5-6-16/h1-4,7,9-10,16,18,25H,5-6,8,11-12H2,(H,24,29)(H,27,28)/t18-/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	400	n/a	n/a	n/a	n/a	n/a	n/a
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