Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 392.4 BDBM50257480

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))	BDBM50257480 ((S)-3,3-Difluoro-1-(3-fluoropropyl)-5-[1-(2-methox...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCF)CC(F)(F)c2c1 |r| Show InChI InChI=1S/C17H23F3N2O3S/c1-25-11-13-4-2-9-22(13)26(23,24)14-5-6-16-15(10-14)17(19,20)12-21(16)8-3-7-18/h5-6,10,13H,2-4,7-9,11-12H2,1H3/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	5.64E+3	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))	BDBM50257480 ((S)-3,3-Difluoro-1-(3-fluoropropyl)-5-[1-(2-methox...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCF)CC(F)(F)c2c1 |r| Show InChI InChI=1S/C17H23F3N2O3S/c1-25-11-13-4-2-9-22(13)26(23,24)14-5-6-16-15(10-14)17(19,20)12-21(16)8-3-7-18/h5-6,10,13H,2-4,7-9,11-12H2,1H3/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	6.08E+3	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