Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 427.4 BDBM50119261

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-8 (Homo sapiens (Human))	BDBM50119261 (4-Methyl-2-[2-(naphthalen-1-ylamino)-propionylamin...) Show SMILES CC(C)CC(NC(=O)C(C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H29N3O5/c1-13(2)11-18(22(29)26-19-12-20(27)31-23(19)30)25-21(28)14(3)24-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,13-14,18-19,23-24,30H,11-12H2,1-3H3,(H,25,28)(H,26,29)/t14?,18?,19-,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	17	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-8 enzyme				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))	BDBM50119261 (4-Methyl-2-[2-(naphthalen-1-ylamino)-propionylamin...) Show SMILES CC(C)CC(NC(=O)C(C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H29N3O5/c1-13(2)11-18(22(29)26-19-12-20(27)31-23(19)30)25-21(28)14(3)24-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,13-14,18-19,23-24,30H,11-12H2,1-3H3,(H,25,28)(H,26,29)/t14?,18?,19-,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	87	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-1 enzyme				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))	BDBM50119261 (4-Methyl-2-[2-(naphthalen-1-ylamino)-propionylamin...) Show SMILES CC(C)CC(NC(=O)C(C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H29N3O5/c1-13(2)11-18(22(29)26-19-12-20(27)31-23(19)30)25-21(28)14(3)24-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,13-14,18-19,23-24,30H,11-12H2,1-3H3,(H,25,28)(H,26,29)/t14?,18?,19-,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	310	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-6				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50119261 (4-Methyl-2-[2-(naphthalen-1-ylamino)-propionylamin...) Show SMILES CC(C)CC(NC(=O)C(C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H29N3O5/c1-13(2)11-18(22(29)26-19-12-20(27)31-23(19)30)25-21(28)14(3)24-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,13-14,18-19,23-24,30H,11-12H2,1-3H3,(H,25,28)(H,26,29)/t14?,18?,19-,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	512	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-3				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))	BDBM50119261 (4-Methyl-2-[2-(naphthalen-1-ylamino)-propionylamin...) Show SMILES CC(C)CC(NC(=O)C(C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H29N3O5/c1-13(2)11-18(22(29)26-19-12-20(27)31-23(19)30)25-21(28)14(3)24-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,13-14,18-19,23-24,30H,11-12H2,1-3H3,(H,25,28)(H,26,29)/t14?,18?,19-,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	7.24E+3	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Caspase-7 enzyme				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair