Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 426.5 BDBM50119210

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))	BDBM50119210 (4-Methyl-2-(4-naphthalen-2-yl-butyrylamino)-pentan...) Show SMILES CC(C)C[C@H](NC(=O)CCCc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C24H30N2O5/c1-15(2)12-19(23(29)26-20-14-22(28)31-24(20)30)25-21(27)9-5-6-16-10-11-17-7-3-4-8-18(17)13-16/h3-4,7-8,10-11,13,15,19-20,24,30H,5-6,9,12,14H2,1-2H3,(H,25,27)(H,26,29)/t19-,20-,24?/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	1.80E+3	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-3 (Homo sapiens (Human))	BDBM50119210 (4-Methyl-2-(4-naphthalen-2-yl-butyrylamino)-pentan...) Show SMILES CC(C)C[C@H](NC(=O)CCCc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C24H30N2O5/c1-15(2)12-19(23(29)26-20-14-22(28)31-24(20)30)25-21(27)9-5-6-16-10-11-17-7-3-4-8-18(17)13-16/h3-4,7-8,10-11,13,15,19-20,24,30H,5-6,9,12,14H2,1-2H3,(H,25,27)(H,26,29)/t19-,20-,24?/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	2.76E+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-3				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))	BDBM50119210 (4-Methyl-2-(4-naphthalen-2-yl-butyrylamino)-pentan...) Show SMILES CC(C)C[C@H](NC(=O)CCCc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C24H30N2O5/c1-15(2)12-19(23(29)26-20-14-22(28)31-24(20)30)25-21(27)9-5-6-16-10-11-17-7-3-4-8-18(17)13-16/h3-4,7-8,10-11,13,15,19-20,24,30H,5-6,9,12,14H2,1-2H3,(H,25,27)(H,26,29)/t19-,20-,24?/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	1.45E+4	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
Caspase-7 (Homo sapiens (Human))	BDBM50119210 (4-Methyl-2-(4-naphthalen-2-yl-butyrylamino)-pentan...) Show SMILES CC(C)C[C@H](NC(=O)CCCc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C24H30N2O5/c1-15(2)12-19(23(29)26-20-14-22(28)31-24(20)30)25-21(27)9-5-6-16-10-11-17-7-3-4-8-18(17)13-16/h3-4,7-8,10-11,13,15,19-20,24,30H,5-6,9,12,14H2,1-2H3,(H,25,27)(H,26,29)/t19-,20-,24?/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	1.82E+4	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))	BDBM50119210 (4-Methyl-2-(4-naphthalen-2-yl-butyrylamino)-pentan...) Show SMILES CC(C)C[C@H](NC(=O)CCCc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C24H30N2O5/c1-15(2)12-19(23(29)26-20-14-22(28)31-24(20)30)25-21(27)9-5-6-16-10-11-17-7-3-4-8-18(17)13-16/h3-4,7-8,10-11,13,15,19-20,24,30H,5-6,9,12,14H2,1-2H3,(H,25,27)(H,26,29)/t19-,20-,24?/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	>5.00E+4	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