BDBM50326097 (S)-3-((S)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-3-methylbutanamido)-5-(methylsulfonyl)pent-4-enoic acid::CHEMBL1242886

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

InChI Key: InChIKey=JRNVXXWCJAJTSN-OSPHWJPCSA-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 = 50326097   

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))	BDBM50326097 ((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(C)(=O)=O |r,w:31.34| Show InChI InChI=1S/C26H30N2O7S/c1-16(2)24(25(31)27-17(14-23(29)30)12-13-36(3,33)34)28-26(32)35-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,16-17,22,24H,14-15H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t17-,24+/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))	BDBM50326097 ((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(C)(=O)=O |r,w:31.34| Show InChI InChI=1S/C26H30N2O7S/c1-16(2)24(25(31)27-17(14-23(29)30)12-13-36(3,33)34)28-26(32)35-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,16-17,22,24H,14-15H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t17-,24+/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	3.40E+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))	BDBM50326097 ((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(C)(=O)=O |r,w:31.34| Show InChI InChI=1S/C26H30N2O7S/c1-16(2)24(25(31)27-17(14-23(29)30)12-13-36(3,33)34)28-26(32)35-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,16-17,22,24H,14-15H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t17-,24+/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	2.88E+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