Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 432.5 BDBM50119226

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-3 (Homo sapiens (Human))	BDBM50119226 (2-[2-(2-Cyclopentyl-phenoxy)-acetylamino]-4-methyl...) Show SMILES CC(C)C[C@H](NC(=O)COc1ccccc1C1CCCC1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H32N2O6/c1-14(2)11-17(22(28)25-18-12-21(27)31-23(18)29)24-20(26)13-30-19-10-6-5-9-16(19)15-7-3-4-8-15/h5-6,9-10,14-15,17-18,23,29H,3-4,7-8,11-13H2,1-2H3,(H,24,26)(H,25,28)/t17-,18-,23?/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	197	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration against caspase-3				Bioorg Med Chem Lett 12: 2969-71 (2002) BindingDB Entry DOI: 10.7270/Q289157S
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50119226 (2-[2-(2-Cyclopentyl-phenoxy)-acetylamino]-4-methyl...) Show SMILES CC(C)C[C@H](NC(=O)COc1ccccc1C1CCCC1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H32N2O6/c1-14(2)11-17(22(28)25-18-12-21(27)31-23(18)29)24-20(26)13-30-19-10-6-5-9-16(19)15-7-3-4-8-15/h5-6,9-10,14-15,17-18,23,29H,3-4,7-8,11-13H2,1-2H3,(H,24,26)(H,25,28)/t17-,18-,23?/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	538	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of caspase-1				Bioorg Med Chem Lett 12: 2969-71 (2002) BindingDB Entry DOI: 10.7270/Q289157S
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50119226 (2-[2-(2-Cyclopentyl-phenoxy)-acetylamino]-4-methyl...) Show SMILES CC(C)C[C@H](NC(=O)COc1ccccc1C1CCCC1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H32N2O6/c1-14(2)11-17(22(28)25-18-12-21(27)31-23(18)29)24-20(26)13-30-19-10-6-5-9-16(19)15-7-3-4-8-15/h5-6,9-10,14-15,17-18,23,29H,3-4,7-8,11-13H2,1-2H3,(H,24,26)(H,25,28)/t17-,18-,23?/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	1.49E+3	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration against caspase-7				Bioorg Med Chem Lett 12: 2969-71 (2002) BindingDB Entry DOI: 10.7270/Q289157S
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50119226 (2-[2-(2-Cyclopentyl-phenoxy)-acetylamino]-4-methyl...) Show SMILES CC(C)C[C@H](NC(=O)COc1ccccc1C1CCCC1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H32N2O6/c1-14(2)11-17(22(28)25-18-12-21(27)31-23(18)29)24-20(26)13-30-19-10-6-5-9-16(19)15-7-3-4-8-15/h5-6,9-10,14-15,17-18,23,29H,3-4,7-8,11-13H2,1-2H3,(H,24,26)(H,25,28)/t17-,18-,23?/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	1.86E+3	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration against caspase-8				Bioorg Med Chem Lett 12: 2969-71 (2002) BindingDB Entry DOI: 10.7270/Q289157S
					More data for this Ligand-Target Pair
Caspase-6 (Homo sapiens (Human))	BDBM50119226 (2-[2-(2-Cyclopentyl-phenoxy)-acetylamino]-4-methyl...) Show SMILES CC(C)C[C@H](NC(=O)COc1ccccc1C1CCCC1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H32N2O6/c1-14(2)11-17(22(28)25-18-12-21(27)31-23(18)29)24-20(26)13-30-19-10-6-5-9-16(19)15-7-3-4-8-15/h5-6,9-10,14-15,17-18,23,29H,3-4,7-8,11-13H2,1-2H3,(H,24,26)(H,25,28)/t17-,18-,23?/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	3.37E+3	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration required against caspase-6				Bioorg Med Chem Lett 12: 2969-71 (2002) BindingDB Entry DOI: 10.7270/Q289157S
					More data for this Ligand-Target Pair