Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 556.4 BDBM50216416

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))	BDBM50216416 (1-(4-bromo-benzyl)-5-[2-(pyridin-3-yl-oxymethyl)-p...) Show SMILES Brc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 Show InChI InChI=1S/C25H22BrN3O5S/c26-18-7-5-17(6-8-18)15-28-23-10-9-21(13-22(23)24(30)25(28)31)35(32,33)29-12-2-3-19(29)16-34-20-4-1-11-27-14-20/h1,4-11,13-14,19H,2-3,12,15-16H2/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3				J Med Chem 50: 3751-5 (2007) Article DOI: 10.1021/jm070506t BindingDB Entry DOI: 10.7270/Q2JW8DMM
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50216416 (1-(4-bromo-benzyl)-5-[2-(pyridin-3-yl-oxymethyl)-p...) Show SMILES Brc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 Show InChI InChI=1S/C25H22BrN3O5S/c26-18-7-5-17(6-8-18)15-28-23-10-9-21(13-22(23)24(30)25(28)31)35(32,33)29-12-2-3-19(29)16-34-20-4-1-11-27-14-20/h1,4-11,13-14,19H,2-3,12,15-16H2/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.63	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))	BDBM50216416 (1-(4-bromo-benzyl)-5-[2-(pyridin-3-yl-oxymethyl)-p...) Show SMILES Brc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 Show InChI InChI=1S/C25H22BrN3O5S/c26-18-7-5-17(6-8-18)15-28-23-10-9-21(13-22(23)24(30)25(28)31)35(32,33)29-12-2-3-19(29)16-34-20-4-1-11-27-14-20/h1,4-11,13-14,19H,2-3,12,15-16H2/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7				J Med Chem 50: 3751-5 (2007) Article DOI: 10.1021/jm070506t BindingDB Entry DOI: 10.7270/Q2JW8DMM
					More data for this Ligand-Target Pair
Caspase-6 (Homo sapiens (Human))	BDBM50216416 (1-(4-bromo-benzyl)-5-[2-(pyridin-3-yl-oxymethyl)-p...) Show SMILES Brc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 Show InChI InChI=1S/C25H22BrN3O5S/c26-18-7-5-17(6-8-18)15-28-23-10-9-21(13-22(23)24(30)25(28)31)35(32,33)29-12-2-3-19(29)16-34-20-4-1-11-27-14-20/h1,4-11,13-14,19H,2-3,12,15-16H2/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.03E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 6				J Med Chem 50: 3751-5 (2007) Article DOI: 10.1021/jm070506t BindingDB Entry DOI: 10.7270/Q2JW8DMM
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50216416 (1-(4-bromo-benzyl)-5-[2-(pyridin-3-yl-oxymethyl)-p...) Show SMILES Brc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 Show InChI InChI=1S/C25H22BrN3O5S/c26-18-7-5-17(6-8-18)15-28-23-10-9-21(13-22(23)24(30)25(28)31)35(32,33)29-12-2-3-19(29)16-34-20-4-1-11-27-14-20/h1,4-11,13-14,19H,2-3,12,15-16H2/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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 School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 1				J Med Chem 50: 3751-5 (2007) Article DOI: 10.1021/jm070506t BindingDB Entry DOI: 10.7270/Q2JW8DMM
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50216416 (1-(4-bromo-benzyl)-5-[2-(pyridin-3-yl-oxymethyl)-p...) Show SMILES Brc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 Show InChI InChI=1S/C25H22BrN3O5S/c26-18-7-5-17(6-8-18)15-28-23-10-9-21(13-22(23)24(30)25(28)31)35(32,33)29-12-2-3-19(29)16-34-20-4-1-11-27-14-20/h1,4-11,13-14,19H,2-3,12,15-16H2/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 8				J Med Chem 50: 3751-5 (2007) Article DOI: 10.1021/jm070506t BindingDB Entry DOI: 10.7270/Q2JW8DMM
					More data for this Ligand-Target Pair