Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 444.4 BDBM50119214

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))	BDBM50119214 (2-[2-(4-Methoxy-naphthalen-1-yloxy)-acetylamino]-4...) Show SMILES COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12 Show InChI InChI=1S/C23H28N2O7/c1-13(2)10-16(22(28)25-17-11-21(27)32-23(17)29)24-20(26)12-31-19-9-8-18(30-3)14-6-4-5-7-15(14)19/h4-9,13,16-17,23,29H,10-12H2,1-3H3,(H,24,26)(H,25,28)/t16-,17-,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	263	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))	BDBM50119214 (2-[2-(4-Methoxy-naphthalen-1-yloxy)-acetylamino]-4...) Show SMILES COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12 Show InChI InChI=1S/C23H28N2O7/c1-13(2)10-16(22(28)25-17-11-21(27)32-23(17)29)24-20(26)12-31-19-9-8-18(30-3)14-6-4-5-7-15(14)19/h4-9,13,16-17,23,29H,10-12H2,1-3H3,(H,24,26)(H,25,28)/t16-,17-,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	831	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))	BDBM50119214 (2-[2-(4-Methoxy-naphthalen-1-yloxy)-acetylamino]-4...) Show SMILES COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12 Show InChI InChI=1S/C23H28N2O7/c1-13(2)10-16(22(28)25-17-11-21(27)32-23(17)29)24-20(26)12-31-19-9-8-18(30-3)14-6-4-5-7-15(14)19/h4-9,13,16-17,23,29H,10-12H2,1-3H3,(H,24,26)(H,25,28)/t16-,17-,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	1.45E+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-7 (Homo sapiens (Human))	BDBM50119214 (2-[2-(4-Methoxy-naphthalen-1-yloxy)-acetylamino]-4...) Show SMILES COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12 Show InChI InChI=1S/C23H28N2O7/c1-13(2)10-16(22(28)25-17-11-21(27)32-23(17)29)24-20(26)12-31-19-9-8-18(30-3)14-6-4-5-7-15(14)19/h4-9,13,16-17,23,29H,10-12H2,1-3H3,(H,24,26)(H,25,28)/t16-,17-,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	4.08E+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-6 (Homo sapiens (Human))	BDBM50119214 (2-[2-(4-Methoxy-naphthalen-1-yloxy)-acetylamino]-4...) Show SMILES COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12 Show InChI InChI=1S/C23H28N2O7/c1-13(2)10-16(22(28)25-17-11-21(27)32-23(17)29)24-20(26)12-31-19-9-8-18(30-3)14-6-4-5-7-15(14)19/h4-9,13,16-17,23,29H,10-12H2,1-3H3,(H,24,26)(H,25,28)/t16-,17-,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	2.26E+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