Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 568.6 BDBM50340527

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))	BDBM50340527 ((S)-1-(4-(2-(2-fluoroethoxy)ethoxy)benzyl)-5-(2-(p...) Show SMILES FCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C29H29FN2O7S/c30-13-15-37-16-17-38-24-8-6-21(7-9-24)19-31-27-11-10-25(18-26(27)28(33)29(31)34)40(35,36)32-14-12-22(32)20-39-23-4-2-1-3-5-23/h1-11,18,22H,12-17,19-20H2/t22-/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	27.9	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))	BDBM50340527 ((S)-1-(4-(2-(2-fluoroethoxy)ethoxy)benzyl)-5-(2-(p...) Show SMILES FCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C29H29FN2O7S/c30-13-15-37-16-17-38-24-8-6-21(7-9-24)19-31-27-11-10-25(18-26(27)28(33)29(31)34)40(35,36)32-14-12-22(32)20-39-23-4-2-1-3-5-23/h1-11,18,22H,12-17,19-20H2/t22-/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	28.9	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))	BDBM50340527 ((S)-1-(4-(2-(2-fluoroethoxy)ethoxy)benzyl)-5-(2-(p...) Show SMILES FCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C29H29FN2O7S/c30-13-15-37-16-17-38-24-8-6-21(7-9-24)19-31-27-11-10-25(18-26(27)28(33)29(31)34)40(35,36)32-14-12-22(32)20-39-23-4-2-1-3-5-23/h1-11,18,22H,12-17,19-20H2/t22-/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	>1.00E+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 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))	BDBM50340527 ((S)-1-(4-(2-(2-fluoroethoxy)ethoxy)benzyl)-5-(2-(p...) Show SMILES FCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C29H29FN2O7S/c30-13-15-37-16-17-38-24-8-6-21(7-9-24)19-31-27-11-10-25(18-26(27)28(33)29(31)34)40(35,36)32-14-12-22(32)20-39-23-4-2-1-3-5-23/h1-11,18,22H,12-17,19-20H2/t22-/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	>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 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))	BDBM50340527 ((S)-1-(4-(2-(2-fluoroethoxy)ethoxy)benzyl)-5-(2-(p...) Show SMILES FCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C29H29FN2O7S/c30-13-15-37-16-17-38-24-8-6-21(7-9-24)19-31-27-11-10-25(18-26(27)28(33)29(31)34)40(35,36)32-14-12-22(32)20-39-23-4-2-1-3-5-23/h1-11,18,22H,12-17,19-20H2/t22-/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))	BDBM50340527 ((S)-1-(4-(2-(2-fluoroethoxy)ethoxy)benzyl)-5-(2-(p...) Show SMILES FCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C29H29FN2O7S/c30-13-15-37-16-17-38-24-8-6-21(7-9-24)19-31-27-11-10-25(18-26(27)28(33)29(31)34)40(35,36)32-14-12-22(32)20-39-23-4-2-1-3-5-23/h1-11,18,22H,12-17,19-20H2/t22-/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	2.15E+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