Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 426.5 BDBM50431510

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-7 (Homo sapiens (Human))	BDBM50431510 (CHEMBL2348696) Show SMILES COCCCC1CCCN1S(=O)(=O)c1ccc2N(CCCCF)C(=O)C(=O)c2c1 Show InChI InChI=1S/C20H27FN2O5S/c1-28-13-5-7-15-6-4-12-23(15)29(26,27)16-8-9-18-17(14-16)19(24)20(25)22(18)11-3-2-10-21/h8-9,14-15H,2-7,10-13H2,1H3	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	34	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 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for ...				Bioorg Med Chem 21: 2025-36 (2013) Article DOI: 10.1016/j.bmc.2013.01.011 BindingDB Entry DOI: 10.7270/Q25D8T5H
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50431510 (CHEMBL2348696) Show SMILES COCCCC1CCCN1S(=O)(=O)c1ccc2N(CCCCF)C(=O)C(=O)c2c1 Show InChI InChI=1S/C20H27FN2O5S/c1-28-13-5-7-15-6-4-12-23(15)29(26,27)16-8-9-18-17(14-16)19(24)20(25)22(18)11-3-2-10-21/h8-9,14-15H,2-7,10-13H2,1H3	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	184	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 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for ...				Bioorg Med Chem 21: 2025-36 (2013) Article DOI: 10.1016/j.bmc.2013.01.011 BindingDB Entry DOI: 10.7270/Q25D8T5H
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50431510 (CHEMBL2348696) Show SMILES COCCCC1CCCN1S(=O)(=O)c1ccc2N(CCCCF)C(=O)C(=O)c2c1 Show InChI InChI=1S/C20H27FN2O5S/c1-28-13-5-7-15-6-4-12-23(15)29(26,27)16-8-9-18-17(14-16)19(24)20(25)22(18)11-3-2-10-21/h8-9,14-15H,2-7,10-13H2,1H3	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	>5.00E+5	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 1 assessed as decrease in AMC release using Ac-Tyr-Val-Ala-Asp-AMC as substrate preincubated with enzyme for ...				Bioorg Med Chem 21: 2025-36 (2013) Article DOI: 10.1016/j.bmc.2013.01.011 BindingDB Entry DOI: 10.7270/Q25D8T5H
					More data for this Ligand-Target Pair
Caspase-6 (Homo sapiens (Human))	BDBM50431510 (CHEMBL2348696) Show SMILES COCCCC1CCCN1S(=O)(=O)c1ccc2N(CCCCF)C(=O)C(=O)c2c1 Show InChI InChI=1S/C20H27FN2O5S/c1-28-13-5-7-15-6-4-12-23(15)29(26,27)16-8-9-18-17(14-16)19(24)20(25)22(18)11-3-2-10-21/h8-9,14-15H,2-7,10-13H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+5	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 6 assessed as decrease in AMC release using Ac-Val-Glu-Ile-Asp-AMC as substrate preincubated with enzyme for ...				Bioorg Med Chem 21: 2025-36 (2013) Article DOI: 10.1016/j.bmc.2013.01.011 BindingDB Entry DOI: 10.7270/Q25D8T5H
					More data for this Ligand-Target Pair