Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 455.3 BDBM29570

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

Found 6 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))	BDBM29570 (isatin sulfonamide, 9c) Show SMILES Clc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCOCC2)cc1Cl Show InChI InChI=1S/C19H16Cl2N2O5S/c20-15-3-1-12(9-16(15)21)11-23-17-4-2-13(10-14(17)18(24)19(23)25)29(26,27)22-5-7-28-8-6-22/h1-4,9-10H,5-8,11H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.43E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington University					Assay Description The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...				J Med Chem 52: 2188-91 (2009) Article DOI: 10.1021/jm900135r BindingDB Entry DOI: 10.7270/Q2B856G4
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM29570 (isatin sulfonamide, 9c) Show SMILES Clc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCOCC2)cc1Cl Show InChI InChI=1S/C19H16Cl2N2O5S/c20-15-3-1-12(9-16(15)21)11-23-17-4-2-13(10-14(17)18(24)19(23)25)29(26,27)22-5-7-28-8-6-22/h1-4,9-10H,5-8,11H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.45E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibition of caspase3				Bioorg Med Chem 20: 5410-5 (2012) Article DOI: 10.1016/j.bmc.2012.03.041 BindingDB Entry DOI: 10.7270/Q2GF0VTJ
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM29570 (isatin sulfonamide, 9c) Show SMILES Clc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCOCC2)cc1Cl Show InChI InChI=1S/C19H16Cl2N2O5S/c20-15-3-1-12(9-16(15)21)11-23-17-4-2-13(10-14(17)18(24)19(23)25)29(26,27)22-5-7-28-8-6-22/h1-4,9-10H,5-8,11H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.23E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington University					Assay Description The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...				J Med Chem 52: 2188-91 (2009) Article DOI: 10.1021/jm900135r BindingDB Entry DOI: 10.7270/Q2B856G4
					More data for this Ligand-Target Pair
Caspase-6 (Homo sapiens (Human))	BDBM29570 (isatin sulfonamide, 9c) Show SMILES Clc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCOCC2)cc1Cl Show InChI InChI=1S/C19H16Cl2N2O5S/c20-15-3-1-12(9-16(15)21)11-23-17-4-2-13(10-14(17)18(24)19(23)25)29(26,27)22-5-7-28-8-6-22/h1-4,9-10H,5-8,11H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Washington University					Assay Description The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...				J Med Chem 52: 2188-91 (2009) Article DOI: 10.1021/jm900135r BindingDB Entry DOI: 10.7270/Q2B856G4
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM29570 (isatin sulfonamide, 9c) Show SMILES Clc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCOCC2)cc1Cl Show InChI InChI=1S/C19H16Cl2N2O5S/c20-15-3-1-12(9-16(15)21)11-23-17-4-2-13(10-14(17)18(24)19(23)25)29(26,27)22-5-7-28-8-6-22/h1-4,9-10H,5-8,11H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	7.4	37
Washington University					Assay Description The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...				J Med Chem 52: 2188-91 (2009) Article DOI: 10.1021/jm900135r BindingDB Entry DOI: 10.7270/Q2B856G4
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM29570 (isatin sulfonamide, 9c) Show SMILES Clc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCOCC2)cc1Cl Show InChI InChI=1S/C19H16Cl2N2O5S/c20-15-3-1-12(9-16(15)21)11-23-17-4-2-13(10-14(17)18(24)19(23)25)29(26,27)22-5-7-28-8-6-22/h1-4,9-10H,5-8,11H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	7.4	37
Washington University					Assay Description The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...				J Med Chem 52: 2188-91 (2009) Article DOI: 10.1021/jm900135r BindingDB Entry DOI: 10.7270/Q2B856G4
					More data for this Ligand-Target Pair