BDBM50326103 (S)-3-((S)-2-(benzyloxycarbonylamino)-3-methylbutanamido)-5-(phenylsulfonyl)pent-4-enoic acid::CHEMBL1242514

SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(=O)(=O)c1ccccc1

InChI Key: InChIKey=STFWSJDDUOPNEW-KNQAVFIVSA-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 = 50326103   

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))	BDBM50326103 ((S)-3-((S)-2-(benzyloxycarbonylamino)-3-methylbuta...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(=O)(=O)c1ccccc1 |r,w:24.25| Show InChI InChI=1S/C24H28N2O7S/c1-17(2)22(26-24(30)33-16-18-9-5-3-6-10-18)23(29)25-19(15-21(27)28)13-14-34(31,32)20-11-7-4-8-12-20/h3-14,17,19,22H,15-16H2,1-2H3,(H,25,29)(H,26,30)(H,27,28)/t19-,22+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.88E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release				Eur J Med Chem 45: 3858-63 (2010) Article DOI: 10.1016/j.ejmech.2010.05.039 BindingDB Entry DOI: 10.7270/Q2X63N59
					More data for this Ligand-Target Pair