Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 374.4 BDBM50257479

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Caspase-7 (Homo sapiens (Human))	BDBM50257479 ((S)-3,3-Difluoro-1-propyl-5-[1-(2-methoxymethylpyr...) Show SMILES CCCN1CC(F)(F)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COC |r| Show InChI InChI=1S/C17H24F2N2O3S/c1-3-8-20-12-17(18,19)15-10-14(6-7-16(15)20)25(22,23)21-9-4-5-13(21)11-24-2/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3/t13-/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	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7				Bioorg Med Chem 17: 2680-8 (2009) Article DOI: 10.1016/j.bmc.2009.02.048 BindingDB Entry DOI: 10.7270/Q25Q4W0P
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50257479 ((S)-3,3-Difluoro-1-propyl-5-[1-(2-methoxymethylpyr...) Show SMILES CCCN1CC(F)(F)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COC |r| Show InChI InChI=1S/C17H24F2N2O3S/c1-3-8-20-12-17(18,19)15-10-14(6-7-16(15)20)25(22,23)21-9-4-5-13(21)11-24-2/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3/t13-/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	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3				Bioorg Med Chem 17: 2680-8 (2009) Article DOI: 10.1016/j.bmc.2009.02.048 BindingDB Entry DOI: 10.7270/Q25Q4W0P
					More data for this Ligand-Target Pair