Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 430.4 BDBM50431504

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))	BDBM50431504 (CHEMBL2348702) Show SMILES FCCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COCCF |r| Show InChI InChI=1S/C19H24F2N2O5S/c20-7-1-2-9-22-17-6-5-15(12-16(17)18(24)19(22)25)29(26,27)23-10-3-4-14(23)13-28-11-8-21/h5-6,12,14H,1-4,7-11,13H2/t14-/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	9.70	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))	BDBM50431504 (CHEMBL2348702) Show SMILES FCCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COCCF |r| Show InChI InChI=1S/C19H24F2N2O5S/c20-7-1-2-9-22-17-6-5-15(12-16(17)18(24)19(22)25)29(26,27)23-10-3-4-14(23)13-28-11-8-21/h5-6,12,14H,1-4,7-11,13H2/t14-/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	74	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))	BDBM50431504 (CHEMBL2348702) Show SMILES FCCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COCCF |r| Show InChI InChI=1S/C19H24F2N2O5S/c20-7-1-2-9-22-17-6-5-15(12-16(17)18(24)19(22)25)29(26,27)23-10-3-4-14(23)13-28-11-8-21/h5-6,12,14H,1-4,7-11,13H2/t14-/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	4.58E+4	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))	BDBM50431504 (CHEMBL2348702) Show SMILES FCCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COCCF |r| Show InChI InChI=1S/C19H24F2N2O5S/c20-7-1-2-9-22-17-6-5-15(12-16(17)18(24)19(22)25)29(26,27)23-10-3-4-14(23)13-28-11-8-21/h5-6,12,14H,1-4,7-11,13H2/t14-/m0/s1	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