Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 400.4 BDBM50119265

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))	BDBM50119265 (CHEMBL323570 | N-(2-Hydroxy-5-oxo-tetrahydro-furan...) Show SMILES CC(C)C(NC(=O)COc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H24N2O6/c1-12(2)19(20(26)22-15-10-18(25)29-21(15)27)23-17(24)11-28-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15,19,21,27H,10-11H2,1-2H3,(H,22,26)(H,23,24)/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	336	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))	BDBM50119265 (CHEMBL323570 | N-(2-Hydroxy-5-oxo-tetrahydro-furan...) Show SMILES CC(C)C(NC(=O)COc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H24N2O6/c1-12(2)19(20(26)22-15-10-18(25)29-21(15)27)23-17(24)11-28-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15,19,21,27H,10-11H2,1-2H3,(H,22,26)(H,23,24)/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	355	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))	BDBM50119265 (CHEMBL323570 | N-(2-Hydroxy-5-oxo-tetrahydro-furan...) Show SMILES CC(C)C(NC(=O)COc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H24N2O6/c1-12(2)19(20(26)22-15-10-18(25)29-21(15)27)23-17(24)11-28-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15,19,21,27H,10-11H2,1-2H3,(H,22,26)(H,23,24)/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	1.20E+3	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-7 (Homo sapiens (Human))	BDBM50119265 (CHEMBL323570 | N-(2-Hydroxy-5-oxo-tetrahydro-furan...) Show SMILES CC(C)C(NC(=O)COc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H24N2O6/c1-12(2)19(20(26)22-15-10-18(25)29-21(15)27)23-17(24)11-28-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15,19,21,27H,10-11H2,1-2H3,(H,22,26)(H,23,24)/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	2.10E+3	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
Caspase-6 (Homo sapiens (Human))	BDBM50119265 (CHEMBL323570 | N-(2-Hydroxy-5-oxo-tetrahydro-furan...) Show SMILES CC(C)C(NC(=O)COc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H24N2O6/c1-12(2)19(20(26)22-15-10-18(25)29-21(15)27)23-17(24)11-28-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15,19,21,27H,10-11H2,1-2H3,(H,22,26)(H,23,24)/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	>1.00E+4	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