Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 384.4 BDBM50119242

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-1 (Homo sapiens (Human))	BDBM50119242 (CHEMBL100801 | Naphthalene-1-carboxylic acid [1-(2...) Show SMILES CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H24N2O5/c1-12(2)10-16(20(26)23-17-11-18(24)28-21(17)27)22-19(25)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12,16-17,21,27H,10-11H2,1-2H3,(H,22,25)(H,23,26)/t16-,17-,21?/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	2.30E+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-3 (Homo sapiens (Human))	BDBM50119242 (CHEMBL100801 | Naphthalene-1-carboxylic acid [1-(2...) Show SMILES CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H24N2O5/c1-12(2)10-16(20(26)23-17-11-18(24)28-21(17)27)22-19(25)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12,16-17,21,27H,10-11H2,1-2H3,(H,22,25)(H,23,26)/t16-,17-,21?/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	>1.00E+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-3				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))	BDBM50119242 (CHEMBL100801 | Naphthalene-1-carboxylic acid [1-(2...) Show SMILES CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H24N2O5/c1-12(2)10-16(20(26)23-17-11-18(24)28-21(17)27)22-19(25)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12,16-17,21,27H,10-11H2,1-2H3,(H,22,25)(H,23,26)/t16-,17-,21?/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-7 (Homo sapiens (Human))	BDBM50119242 (CHEMBL100801 | Naphthalene-1-carboxylic acid [1-(2...) Show SMILES CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H24N2O5/c1-12(2)10-16(20(26)23-17-11-18(24)28-21(17)27)22-19(25)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12,16-17,21,27H,10-11H2,1-2H3,(H,22,25)(H,23,26)/t16-,17-,21?/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	>1.00E+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-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))	BDBM50119242 (CHEMBL100801 | Naphthalene-1-carboxylic acid [1-(2...) Show SMILES CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H24N2O5/c1-12(2)10-16(20(26)23-17-11-18(24)28-21(17)27)22-19(25)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12,16-17,21,27H,10-11H2,1-2H3,(H,22,25)(H,23,26)/t16-,17-,21?/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 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