BDBM10571 (3S)-3-({5-[bis(2-methylpropyl)carbamoyl]pyridin-3-yl}formamido)-5-{[(4-fluorophenyl)methyl]sulfanyl}-4-oxopentanoic acid::nicotinyl aspartyl ketone 23

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

InChI Key: InChIKey=JLRKVFBOTOPQED-QHCPKHFHSA-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 = 10571   

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))	BDBM10571 ((3S)-3-({5-[bis(2-methylpropyl)carbamoyl]pyridin-3...) Show SMILES CC(C)CN(CC(C)C)C(=O)c1cncc(c1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccc(F)cc1 |r| Show InChI InChI=1S/C27H34FN3O5S/c1-17(2)13-31(14-18(3)4)27(36)21-9-20(11-29-12-21)26(35)30-23(10-25(33)34)24(32)16-37-15-19-5-7-22(28)8-6-19/h5-9,11-12,17-18,23H,10,13-16H2,1-4H3,(H,30,35)(H,33,34)/t23-/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	130	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