Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 460.5 BDBM50257296

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))	BDBM50257296 ((S)-3-{5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCOS(C)(=O)=O)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C18H24N2O8S2/c1-27-12-13-5-3-9-20(13)30(25,26)14-6-7-16-15(11-14)17(21)18(22)19(16)8-4-10-28-29(2,23)24/h6-7,11,13H,3-5,8-10,12H2,1-2H3/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	217	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))	BDBM50257296 ((S)-3-{5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCOS(C)(=O)=O)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C18H24N2O8S2/c1-27-12-13-5-3-9-20(13)30(25,26)14-6-7-16-15(11-14)17(21)18(22)19(16)8-4-10-28-29(2,23)24/h6-7,11,13H,3-5,8-10,12H2,1-2H3/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	230	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