Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 363.4 BDBM50119241

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

Found 10 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))	BDBM50119241 (CHEMBL319251 | {(R)-1-[2-((S)-2-Hydroxy-5-oxo-tetr...) Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H25NO6/c1-12(2)8-15(16(21)9-14-10-17(22)26-18(14)23)20-19(24)25-11-13-6-4-3-5-7-13/h3-7,12,14-15,18,23H,8-11H2,1-2H3,(H,20,24)/t14-,15+,18?/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	3.47E+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-3 (Homo sapiens (Human))	BDBM50119241 (CHEMBL319251 | {(R)-1-[2-((S)-2-Hydroxy-5-oxo-tetr...) Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H25NO6/c1-12(2)8-15(16(21)9-14-10-17(22)26-18(14)23)20-19(24)25-11-13-6-4-3-5-7-13/h3-7,12,14-15,18,23H,8-11H2,1-2H3,(H,20,24)/t14-,15+,18?/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	3.47E+3	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration of compound required against Caspase-3 enzyme compared to acylated dipeptides				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))	BDBM50119241 (CHEMBL319251 | {(R)-1-[2-((S)-2-Hydroxy-5-oxo-tetr...) Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H25NO6/c1-12(2)8-15(16(21)9-14-10-17(22)26-18(14)23)20-19(24)25-11-13-6-4-3-5-7-13/h3-7,12,14-15,18,23H,8-11H2,1-2H3,(H,20,24)/t14-,15+,18?/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	1.40E+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-6 (Homo sapiens (Human))	BDBM50119241 (CHEMBL319251 | {(R)-1-[2-((S)-2-Hydroxy-5-oxo-tetr...) Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H25NO6/c1-12(2)8-15(16(21)9-14-10-17(22)26-18(14)23)20-19(24)25-11-13-6-4-3-5-7-13/h3-7,12,14-15,18,23H,8-11H2,1-2H3,(H,20,24)/t14-,15+,18?/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	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration of compound required against Caspase-6 enzyme compared to acylated dipeptides				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50119241 (CHEMBL319251 | {(R)-1-[2-((S)-2-Hydroxy-5-oxo-tetr...) Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H25NO6/c1-12(2)8-15(16(21)9-14-10-17(22)26-18(14)23)20-19(24)25-11-13-6-4-3-5-7-13/h3-7,12,14-15,18,23H,8-11H2,1-2H3,(H,20,24)/t14-,15+,18?/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	1.88E+4	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-1 (Homo sapiens (Human))	BDBM50119241 (CHEMBL319251 | {(R)-1-[2-((S)-2-Hydroxy-5-oxo-tetr...) Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H25NO6/c1-12(2)8-15(16(21)9-14-10-17(22)26-18(14)23)20-19(24)25-11-13-6-4-3-5-7-13/h3-7,12,14-15,18,23H,8-11H2,1-2H3,(H,20,24)/t14-,15+,18?/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	1.88E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration of compound required against Caspase-1 enzyme compared to acylated dipeptides				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))	BDBM50119241 (CHEMBL319251 | {(R)-1-[2-((S)-2-Hydroxy-5-oxo-tetr...) Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H25NO6/c1-12(2)8-15(16(21)9-14-10-17(22)26-18(14)23)20-19(24)25-11-13-6-4-3-5-7-13/h3-7,12,14-15,18,23H,8-11H2,1-2H3,(H,20,24)/t14-,15+,18?/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	2.19E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration of compound required against Caspase-7 enzyme compared to acylated dipeptides				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))	BDBM50119241 (CHEMBL319251 | {(R)-1-[2-((S)-2-Hydroxy-5-oxo-tetr...) Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H25NO6/c1-12(2)8-15(16(21)9-14-10-17(22)26-18(14)23)20-19(24)25-11-13-6-4-3-5-7-13/h3-7,12,14-15,18,23H,8-11H2,1-2H3,(H,20,24)/t14-,15+,18?/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	2.19E+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))	BDBM50119241 (CHEMBL319251 | {(R)-1-[2-((S)-2-Hydroxy-5-oxo-tetr...) Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H25NO6/c1-12(2)8-15(16(21)9-14-10-17(22)26-18(14)23)20-19(24)25-11-13-6-4-3-5-7-13/h3-7,12,14-15,18,23H,8-11H2,1-2H3,(H,20,24)/t14-,15+,18?/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
Caspase-8 (Homo sapiens (Human))	BDBM50119241 (CHEMBL319251 | {(R)-1-[2-((S)-2-Hydroxy-5-oxo-tetr...) Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H25NO6/c1-12(2)8-15(16(21)9-14-10-17(22)26-18(14)23)20-19(24)25-11-13-6-4-3-5-7-13/h3-7,12,14-15,18,23H,8-11H2,1-2H3,(H,20,24)/t14-,15+,18?/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 of compound required against Caspase-8 enzyme compared to acylated dipeptides				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair