Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 539.5 BDBM50340533

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))	BDBM50340533 ((S)-1-(4-(2-fluoroethoxy)benzyl)-5-(2-((pyridin-3-...) Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r| Show InChI InChI=1S/C27H26FN3O6S/c28-11-14-36-21-7-5-19(6-8-21)17-30-25-10-9-23(15-24(25)26(32)27(30)33)38(34,35)31-13-2-3-20(31)18-37-22-4-1-12-29-16-22/h1,4-10,12,15-16,20H,2-3,11,13-14,17-18H2/t20-/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	3.10	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 caspase 3 by fluorometric assay				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
Caspase-7 (Homo sapiens (Human))	BDBM50340533 ((S)-1-(4-(2-fluoroethoxy)benzyl)-5-(2-((pyridin-3-...) Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r| Show InChI InChI=1S/C27H26FN3O6S/c28-11-14-36-21-7-5-19(6-8-21)17-30-25-10-9-23(15-24(25)26(32)27(30)33)38(34,35)31-13-2-3-20(31)18-37-22-4-1-12-29-16-22/h1,4-10,12,15-16,20H,2-3,11,13-14,17-18H2/t20-/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	11.3	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of caspase 7 by fluorometric assay				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
Caspase-6 (Homo sapiens (Human))	BDBM50340533 ((S)-1-(4-(2-fluoroethoxy)benzyl)-5-(2-((pyridin-3-...) Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r| Show InChI InChI=1S/C27H26FN3O6S/c28-11-14-36-21-7-5-19(6-8-21)17-30-25-10-9-23(15-24(25)26(32)27(30)33)38(34,35)31-13-2-3-20(31)18-37-22-4-1-12-29-16-22/h1,4-10,12,15-16,20H,2-3,11,13-14,17-18H2/t20-/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	6.90E+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 caspase 6 by fluorometric assay				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
Caspase-1 (Homo sapiens (Human))	BDBM50340533 ((S)-1-(4-(2-fluoroethoxy)benzyl)-5-(2-((pyridin-3-...) Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r| Show InChI InChI=1S/C27H26FN3O6S/c28-11-14-36-21-7-5-19(6-8-21)17-30-25-10-9-23(15-24(25)26(32)27(30)33)38(34,35)31-13-2-3-20(31)18-37-22-4-1-12-29-16-22/h1,4-10,12,15-16,20H,2-3,11,13-14,17-18H2/t20-/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	>2.00E+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 caspase 1 by fluorometric assay				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
Caspase-8 (Homo sapiens (Human))	BDBM50340533 ((S)-1-(4-(2-fluoroethoxy)benzyl)-5-(2-((pyridin-3-...) Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r| Show InChI InChI=1S/C27H26FN3O6S/c28-11-14-36-21-7-5-19(6-8-21)17-30-25-10-9-23(15-24(25)26(32)27(30)33)38(34,35)31-13-2-3-20(31)18-37-22-4-1-12-29-16-22/h1,4-10,12,15-16,20H,2-3,11,13-14,17-18H2/t20-/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 caspase 8 by fluorometric assay				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
Caspase-3 (Homo sapiens (Human))	BDBM50340533 ((S)-1-(4-(2-fluoroethoxy)benzyl)-5-(2-((pyridin-3-...) Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r| Show InChI InChI=1S/C27H26FN3O6S/c28-11-14-36-21-7-5-19(6-8-21)17-30-25-10-9-23(15-24(25)26(32)27(30)33)38(34,35)31-13-2-3-20(31)18-37-22-4-1-12-29-16-22/h1,4-10,12,15-16,20H,2-3,11,13-14,17-18H2/t20-/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	n/a	n/a	390	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