Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 378.4 BDBM50119217

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))	BDBM50119217 (4-Methyl-2-(3-phenoxy-propionylamino)-pentanoic ac...) Show SMILES CC(C)C[C@H](NC(=O)CCOc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H26N2O6/c1-12(2)10-14(18(24)21-15-11-17(23)27-19(15)25)20-16(22)8-9-26-13-6-4-3-5-7-13/h3-7,12,14-15,19,25H,8-11H2,1-2H3,(H,20,22)(H,21,24)/t14-,15-,19?/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	419	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-7 (Homo sapiens (Human))	BDBM50119217 (4-Methyl-2-(3-phenoxy-propionylamino)-pentanoic ac...) Show SMILES CC(C)C[C@H](NC(=O)CCOc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H26N2O6/c1-12(2)10-14(18(24)21-15-11-17(23)27-19(15)25)20-16(22)8-9-26-13-6-4-3-5-7-13/h3-7,12,14-15,19,25H,8-11H2,1-2H3,(H,20,22)(H,21,24)/t14-,15-,19?/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	6.04E+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-1 (Homo sapiens (Human))	BDBM50119217 (4-Methyl-2-(3-phenoxy-propionylamino)-pentanoic ac...) Show SMILES CC(C)C[C@H](NC(=O)CCOc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H26N2O6/c1-12(2)10-14(18(24)21-15-11-17(23)27-19(15)25)20-16(22)8-9-26-13-6-4-3-5-7-13/h3-7,12,14-15,19,25H,8-11H2,1-2H3,(H,20,22)(H,21,24)/t14-,15-,19?/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	9.42E+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-8 (Homo sapiens (Human))	BDBM50119217 (4-Methyl-2-(3-phenoxy-propionylamino)-pentanoic ac...) Show SMILES CC(C)C[C@H](NC(=O)CCOc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H26N2O6/c1-12(2)10-14(18(24)21-15-11-17(23)27-19(15)25)20-16(22)8-9-26-13-6-4-3-5-7-13/h3-7,12,14-15,19,25H,8-11H2,1-2H3,(H,20,22)(H,21,24)/t14-,15-,19?/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 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))	BDBM50119217 (4-Methyl-2-(3-phenoxy-propionylamino)-pentanoic ac...) Show SMILES CC(C)C[C@H](NC(=O)CCOc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H26N2O6/c1-12(2)10-14(18(24)21-15-11-17(23)27-19(15)25)20-16(22)8-9-26-13-6-4-3-5-7-13/h3-7,12,14-15,19,25H,8-11H2,1-2H3,(H,20,22)(H,21,24)/t14-,15-,19?/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 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