Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 547.5 BDBM50119260

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

Found 5 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-1 (Homo sapiens (Human))	BDBM50119260 (CHEMBL100559 | N-(2-Hydroxy-5-oxo-tetrahydro-furan...) Show SMILES CC(C)C(NC(=O)COc1cccc2c(NS(=O)(=O)C(F)(F)F)cccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C22H24F3N3O8S/c1-11(2)19(20(31)26-15-9-18(30)36-21(15)32)27-17(29)10-35-16-8-4-5-12-13(16)6-3-7-14(12)28-37(33,34)22(23,24)25/h3-8,11,15,19,21,28,32H,9-10H2,1-2H3,(H,26,31)(H,27,29)/t15-,19?,21?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	127	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-1 enzyme				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50119260 (CHEMBL100559 | N-(2-Hydroxy-5-oxo-tetrahydro-furan...) Show SMILES CC(C)C(NC(=O)COc1cccc2c(NS(=O)(=O)C(F)(F)F)cccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C22H24F3N3O8S/c1-11(2)19(20(31)26-15-9-18(30)36-21(15)32)27-17(29)10-35-16-8-4-5-12-13(16)6-3-7-14(12)28-37(33,34)22(23,24)25/h3-8,11,15,19,21,28,32H,9-10H2,1-2H3,(H,26,31)(H,27,29)/t15-,19?,21?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	207	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-3				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50119260 (CHEMBL100559 | N-(2-Hydroxy-5-oxo-tetrahydro-furan...) Show SMILES CC(C)C(NC(=O)COc1cccc2c(NS(=O)(=O)C(F)(F)F)cccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C22H24F3N3O8S/c1-11(2)19(20(31)26-15-9-18(30)36-21(15)32)27-17(29)10-35-16-8-4-5-12-13(16)6-3-7-14(12)28-37(33,34)22(23,24)25/h3-8,11,15,19,21,28,32H,9-10H2,1-2H3,(H,26,31)(H,27,29)/t15-,19?,21?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	615	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-8 enzyme				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Caspase-6 (Homo sapiens (Human))	BDBM50119260 (CHEMBL100559 | N-(2-Hydroxy-5-oxo-tetrahydro-furan...) Show SMILES CC(C)C(NC(=O)COc1cccc2c(NS(=O)(=O)C(F)(F)F)cccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C22H24F3N3O8S/c1-11(2)19(20(31)26-15-9-18(30)36-21(15)32)27-17(29)10-35-16-8-4-5-12-13(16)6-3-7-14(12)28-37(33,34)22(23,24)25/h3-8,11,15,19,21,28,32H,9-10H2,1-2H3,(H,26,31)(H,27,29)/t15-,19?,21?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-6				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50119260 (CHEMBL100559 | N-(2-Hydroxy-5-oxo-tetrahydro-furan...) Show SMILES CC(C)C(NC(=O)COc1cccc2c(NS(=O)(=O)C(F)(F)F)cccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C22H24F3N3O8S/c1-11(2)19(20(31)26-15-9-18(30)36-21(15)32)27-17(29)10-35-16-8-4-5-12-13(16)6-3-7-14(12)28-37(33,34)22(23,24)25/h3-8,11,15,19,21,28,32H,9-10H2,1-2H3,(H,26,31)(H,27,29)/t15-,19?,21?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-7 enzyme				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair