BDBM50326102 (S)-3-((S)-2-(benzyloxycarbonylamino)propanamido)-5-(phenylsulfonyl)pent-4-enoic acid::CHEMBL1242513

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

InChI Key: InChIKey=GKYNLPPSKXYSMA-FUHWJXTLSA-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 = 50326102   

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))	BDBM50326102 ((S)-3-((S)-2-(benzyloxycarbonylamino)propanamido)-...) Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C=CS(=O)(=O)c1ccccc1 |r,w:22.23| Show InChI InChI=1S/C22H24N2O7S/c1-16(23-22(28)31-15-17-8-4-2-5-9-17)21(27)24-18(14-20(25)26)12-13-32(29,30)19-10-6-3-7-11-19/h2-13,16,18H,14-15H2,1H3,(H,23,28)(H,24,27)(H,25,26)/t16-,18+/m0/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	3.43E+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