BDBM50326096 (S)-3-((S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-3-methylbutanamido)-5-(phenylsulfonyl)pent-4-enoic acid::CHEMBL1242788

SMILES: CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=CS(=O)(=O)c1ccccc1

InChI Key: InChIKey=NDOWOWKBHNHTOP-PBBNMVCDSA-N

Data: 3 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 3 hits for monomerid = 50326096   

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-7 (Homo sapiens (Human))	BDBM50326096 ((S)-3-((S)-2-(((9H-fluoren-9-yl)methoxy)carbonylam...) Show SMILES CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=CS(=O)(=O)c1ccccc1 |r,w:31.34| Show InChI InChI=1S/C31H32N2O7S/c1-20(2)29(30(36)32-21(18-28(34)35)16-17-41(38,39)22-10-4-3-5-11-22)33-31(37)40-19-27-25-14-8-6-12-23(25)24-13-7-9-15-26(24)27/h3-17,20-21,27,29H,18-19H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/t21-,29+/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	>2.00E+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 7 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
Caspase-3 (Homo sapiens (Human))	BDBM50326096 ((S)-3-((S)-2-(((9H-fluoren-9-yl)methoxy)carbonylam...) Show SMILES CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=CS(=O)(=O)c1ccccc1 |r,w:31.34| Show InChI InChI=1S/C31H32N2O7S/c1-20(2)29(30(36)32-21(18-28(34)35)16-17-41(38,39)22-10-4-3-5-11-22)33-31(37)40-19-27-25-14-8-6-12-23(25)24-13-7-9-15-26(24)27/h3-17,20-21,27,29H,18-19H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/t21-,29+/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	2.99E+4	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 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days				Eur J Med Chem 46: 2141-6 (2011) Article DOI: 10.1016/j.ejmech.2011.02.067 BindingDB Entry DOI: 10.7270/Q2QV3MW0
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50326096 ((S)-3-((S)-2-(((9H-fluoren-9-yl)methoxy)carbonylam...) Show SMILES CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=CS(=O)(=O)c1ccccc1 |r,w:31.34| Show InChI InChI=1S/C31H32N2O7S/c1-20(2)29(30(36)32-21(18-28(34)35)16-17-41(38,39)22-10-4-3-5-11-22)33-31(37)40-19-27-25-14-8-6-12-23(25)24-13-7-9-15-26(24)27/h3-17,20-21,27,29H,18-19H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/t21-,29+/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	6.91E+4	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