BDBM10569 (3S)-3-{[5-(dipropylcarbamoyl)pyridin-3-yl]formamido}-5-{[(4-fluorophenyl)methyl]sulfanyl}-4-oxopentanoic acid::nicotinyl aspartyl ketone 21

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

InChI Key: InChIKey=RTQSHDDOUVVUPT-NRFANRHFSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 10569   

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))	BDBM10569 ((3S)-3-{[5-(dipropylcarbamoyl)pyridin-3-yl]formami...) Show SMILES CCCN(CCC)C(=O)c1cncc(c1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccc(F)cc1 |r| Show InChI InChI=1S/C25H30FN3O5S/c1-3-9-29(10-4-2)25(34)19-11-18(13-27-14-19)24(33)28-21(12-23(31)32)22(30)16-35-15-17-5-7-20(26)8-6-17/h5-8,11,13-14,21H,3-4,9-10,12,15-16H2,1-2H3,(H,28,33)(H,31,32)/t21-/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	410	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