Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 448.4 BDBM50431517

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))	BDBM50431517 (CHEMBL2348860) Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COCC(F)(F)F |r| Show InChI InChI=1S/C19H23F3N2O5S/c1-2-3-8-23-16-7-6-14(10-15(16)17(25)18(23)26)30(27,28)24-9-4-5-13(24)11-29-12-19(20,21)22/h6-7,10,13H,2-5,8-9,11-12H2,1H3/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	7.5	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 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))	BDBM50431517 (CHEMBL2348860) Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COCC(F)(F)F |r| Show InChI InChI=1S/C19H23F3N2O5S/c1-2-3-8-23-16-7-6-14(10-15(16)17(25)18(23)26)30(27,28)24-9-4-5-13(24)11-29-12-19(20,21)22/h6-7,10,13H,2-5,8-9,11-12H2,1H3/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	47	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))	BDBM50431517 (CHEMBL2348860) Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COCC(F)(F)F |r| Show InChI InChI=1S/C19H23F3N2O5S/c1-2-3-8-23-16-7-6-14(10-15(16)17(25)18(23)26)30(27,28)24-9-4-5-13(24)11-29-12-19(20,21)22/h6-7,10,13H,2-5,8-9,11-12H2,1H3/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	2.59E+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))	BDBM50431517 (CHEMBL2348860) Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COCC(F)(F)F |r| Show InChI InChI=1S/C19H23F3N2O5S/c1-2-3-8-23-16-7-6-14(10-15(16)17(25)18(23)26)30(27,28)24-9-4-5-13(24)11-29-12-19(20,21)22/h6-7,10,13H,2-5,8-9,11-12H2,1H3/t13-/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