Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 352.4 BDBM50257247

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

Found 4 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-3 (Homo sapiens (Human))	BDBM50257247 ((S)-1-Ethyl-5-[1-(2-methoxymethylpyrrolidinyl)sulf...) Show SMILES CCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COC |r| Show InChI InChI=1S/C16H20N2O5S/c1-3-17-14-7-6-12(9-13(14)15(19)16(17)20)24(21,22)18-8-4-5-11(18)10-23-2/h6-7,9,11H,3-5,8,10H2,1-2H3/t11-/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	183	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
Caspase-3 (Homo sapiens (Human))	BDBM50257247 ((S)-1-Ethyl-5-[1-(2-methoxymethylpyrrolidinyl)sulf...) Show SMILES CCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COC |r| Show InChI InChI=1S/C16H20N2O5S/c1-3-17-14-7-6-12(9-13(14)15(19)16(17)20)24(21,22)18-8-4-5-11(18)10-23-2/h6-7,9,11H,3-5,8,10H2,1-2H3/t11-/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	183	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product				J Med Chem 57: 9383-95 (2014) Article DOI: 10.1021/jm500718e BindingDB Entry DOI: 10.7270/Q2474CGM
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50257247 ((S)-1-Ethyl-5-[1-(2-methoxymethylpyrrolidinyl)sulf...) Show SMILES CCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COC |r| Show InChI InChI=1S/C16H20N2O5S/c1-3-17-14-7-6-12(9-13(14)15(19)16(17)20)24(21,22)18-8-4-5-11(18)10-23-2/h6-7,9,11H,3-5,8,10H2,1-2H3/t11-/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	319	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-7 (Homo sapiens (Human))	BDBM50257247 ((S)-1-Ethyl-5-[1-(2-methoxymethylpyrrolidinyl)sulf...) Show SMILES CCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COC |r| Show InChI InChI=1S/C16H20N2O5S/c1-3-17-14-7-6-12(9-13(14)15(19)16(17)20)24(21,22)18-8-4-5-11(18)10-23-2/h6-7,9,11H,3-5,8,10H2,1-2H3/t11-/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	319	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product				J Med Chem 57: 9383-95 (2014) Article DOI: 10.1021/jm500718e BindingDB Entry DOI: 10.7270/Q2474CGM
					More data for this Ligand-Target Pair