Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 444.5 BDBM50119253

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))	BDBM50119253 (4-Methyl-2-[3-(naphthalen-1-ylsulfanyl)-propionyla...) Show SMILES CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H28N2O5S/c1-14(2)12-17(22(28)25-18-13-21(27)30-23(18)29)24-20(26)10-11-31-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,23,29H,10-13H2,1-2H3,(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	412	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))	BDBM50119253 (4-Methyl-2-[3-(naphthalen-1-ylsulfanyl)-propionyla...) Show SMILES CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H28N2O5S/c1-14(2)12-17(22(28)25-18-13-21(27)30-23(18)29)24-20(26)10-11-31-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,23,29H,10-13H2,1-2H3,(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	563	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-6 (Homo sapiens (Human))	BDBM50119253 (4-Methyl-2-[3-(naphthalen-1-ylsulfanyl)-propionyla...) Show SMILES CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H28N2O5S/c1-14(2)12-17(22(28)25-18-13-21(27)30-23(18)29)24-20(26)10-11-31-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,23,29H,10-13H2,1-2H3,(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	2.72E+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
Caspase-7 (Homo sapiens (Human))	BDBM50119253 (4-Methyl-2-[3-(naphthalen-1-ylsulfanyl)-propionyla...) Show SMILES CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H28N2O5S/c1-14(2)12-17(22(28)25-18-13-21(27)30-23(18)29)24-20(26)10-11-31-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,23,29H,10-13H2,1-2H3,(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	3.60E+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))	BDBM50119253 (4-Methyl-2-[3-(naphthalen-1-ylsulfanyl)-propionyla...) Show SMILES CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H28N2O5S/c1-14(2)12-17(22(28)25-18-13-21(27)30-23(18)29)24-20(26)10-11-31-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,23,29H,10-13H2,1-2H3,(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	1.63E+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