Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 387.4 BDBM10348

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

Found 8 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))	BDBM10348 (5-(2-(Pyridin-3-yl-oxymethyl)-pyrrolidine-1-sulfon...) Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1 |r| Show InChI InChI=1S/C18H17N3O5S/c22-17-15-9-14(5-6-16(15)20-18(17)23)27(24,25)21-8-2-3-12(21)11-26-13-4-1-7-19-10-13/h1,4-7,9-10,12H,2-3,8,11H2,(H,20,22,23)/t12-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	16.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description Enzyme activities with or without inhibitors were measured using a fluorescence assay. The formation of the cleavage product AFC was monitored for 90...				Biochemistry 46: 9462-71 (2007) Article DOI: 10.1021/bi7000505 BindingDB Entry DOI: 10.7270/Q2610XM2
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10348 (5-(2-(Pyridin-3-yl-oxymethyl)-pyrrolidine-1-sulfon...) Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1 |r| Show InChI InChI=1S/C18H17N3O5S/c22-17-15-9-14(5-6-16(15)20-18(17)23)27(24,25)21-8-2-3-12(21)11-26-13-4-1-7-19-10-13/h1,4-7,9-10,12H,2-3,8,11H2,(H,20,22,23)/t12-/m0/s1	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	58.3	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 7637-47 (2005) Article DOI: 10.1021/jm0506625 BindingDB Entry DOI: 10.7270/Q2V40SDN
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10348 (5-(2-(Pyridin-3-yl-oxymethyl)-pyrrolidine-1-sulfon...) Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1 |r| Show InChI InChI=1S/C18H17N3O5S/c22-17-15-9-14(5-6-16(15)20-18(17)23)27(24,25)21-8-2-3-12(21)11-26-13-4-1-7-19-10-13/h1,4-7,9-10,12H,2-3,8,11H2,(H,20,22,23)/t12-/m0/s1	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	58.9	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))	BDBM10348 (5-(2-(Pyridin-3-yl-oxymethyl)-pyrrolidine-1-sulfon...) Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1 |r| Show InChI InChI=1S/C18H17N3O5S/c22-17-15-9-14(5-6-16(15)20-18(17)23)27(24,25)21-8-2-3-12(21)11-26-13-4-1-7-19-10-13/h1,4-7,9-10,12H,2-3,8,11H2,(H,20,22,23)/t12-/m0/s1	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	215	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 7637-47 (2005) Article DOI: 10.1021/jm0506625 BindingDB Entry DOI: 10.7270/Q2V40SDN
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM10348 (5-(2-(Pyridin-3-yl-oxymethyl)-pyrrolidine-1-sulfon...) Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1 |r| Show InChI InChI=1S/C18H17N3O5S/c22-17-15-9-14(5-6-16(15)20-18(17)23)27(24,25)21-8-2-3-12(21)11-26-13-4-1-7-19-10-13/h1,4-7,9-10,12H,2-3,8,11H2,(H,20,22,23)/t12-/m0/s1	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	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 7637-47 (2005) Article DOI: 10.1021/jm0506625 BindingDB Entry DOI: 10.7270/Q2V40SDN
					More data for this Ligand-Target Pair
Caspase-6 (Homo sapiens (Human))	BDBM10348 (5-(2-(Pyridin-3-yl-oxymethyl)-pyrrolidine-1-sulfon...) Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1 |r| Show InChI InChI=1S/C18H17N3O5S/c22-17-15-9-14(5-6-16(15)20-18(17)23)27(24,25)21-8-2-3-12(21)11-26-13-4-1-7-19-10-13/h1,4-7,9-10,12H,2-3,8,11H2,(H,20,22,23)/t12-/m0/s1	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+3	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 7637-47 (2005) Article DOI: 10.1021/jm0506625 BindingDB Entry DOI: 10.7270/Q2V40SDN
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM10348 (5-(2-(Pyridin-3-yl-oxymethyl)-pyrrolidine-1-sulfon...) Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1 |r| Show InChI InChI=1S/C18H17N3O5S/c22-17-15-9-14(5-6-16(15)20-18(17)23)27(24,25)21-8-2-3-12(21)11-26-13-4-1-7-19-10-13/h1,4-7,9-10,12H,2-3,8,11H2,(H,20,22,23)/t12-/m0/s1	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	n/a	n/a
Washington University School of Medicine					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 7637-47 (2005) Article DOI: 10.1021/jm0506625 BindingDB Entry DOI: 10.7270/Q2V40SDN
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10348 (5-(2-(Pyridin-3-yl-oxymethyl)-pyrrolidine-1-sulfon...) Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1 |r| Show InChI InChI=1S/C18H17N3O5S/c22-17-15-9-14(5-6-16(15)20-18(17)23)27(24,25)21-8-2-3-12(21)11-26-13-4-1-7-19-10-13/h1,4-7,9-10,12H,2-3,8,11H2,(H,20,22,23)/t12-/m0/s1	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	n/a	n/a	1.83E+3	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by micropl...				Bioorg Med Chem Lett 21: 2192-7 (2011) Article DOI: 10.1016/j.bmcl.2011.03.015 BindingDB Entry DOI: 10.7270/Q2TB176G
					More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit in this search

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kJ/mole	-TΔS° kJ/mole	ΔH° kJ/mole	log K	pH	Temp °C
Caspase-3 (Homo sapiens (Human))	BDBM10348 (5-(2-(Pyridin-3-yl-oxymethyl)-pyrrolidine-1-sulfon...)	DrugBank GoogleScholar KEGG PDB	PC cid PC sid		-43.1	7.30	-50.3	7.55	7.20	25
Wyeth Research					Biochemistry 46: 9462-71 (2007)