Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 626.6 BDBM50340532

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))	BDBM50340532 ((S)-1-(4-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)benzy...) Show SMILES FCCOCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C32H35FN2O8S/c33-14-16-40-17-18-41-19-20-42-27-10-8-24(9-11-27)22-34-30-13-12-28(21-29(30)31(36)32(34)37)44(38,39)35-15-4-5-25(35)23-43-26-6-2-1-3-7-26/h1-3,6-13,21,25H,4-5,14-20,22-23H2/t25-/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	13.7	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))	BDBM50340532 ((S)-1-(4-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)benzy...) Show SMILES FCCOCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C32H35FN2O8S/c33-14-16-40-17-18-41-19-20-42-27-10-8-24(9-11-27)22-34-30-13-12-28(21-29(30)31(36)32(34)37)44(38,39)35-15-4-5-25(35)23-43-26-6-2-1-3-7-26/h1-3,6-13,21,25H,4-5,14-20,22-23H2/t25-/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	17.6	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))	BDBM50340532 ((S)-1-(4-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)benzy...) Show SMILES FCCOCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C32H35FN2O8S/c33-14-16-40-17-18-41-19-20-42-27-10-8-24(9-11-27)22-34-30-13-12-28(21-29(30)31(36)32(34)37)44(38,39)35-15-4-5-25(35)23-43-26-6-2-1-3-7-26/h1-3,6-13,21,25H,4-5,14-20,22-23H2/t25-/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	7.67E+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))	BDBM50340532 ((S)-1-(4-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)benzy...) Show SMILES FCCOCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C32H35FN2O8S/c33-14-16-40-17-18-41-19-20-42-27-10-8-24(9-11-27)22-34-30-13-12-28(21-29(30)31(36)32(34)37)44(38,39)35-15-4-5-25(35)23-43-26-6-2-1-3-7-26/h1-3,6-13,21,25H,4-5,14-20,22-23H2/t25-/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))	BDBM50340532 ((S)-1-(4-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)benzy...) Show SMILES FCCOCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C32H35FN2O8S/c33-14-16-40-17-18-41-19-20-42-27-10-8-24(9-11-27)22-34-30-13-12-28(21-29(30)31(36)32(34)37)44(38,39)35-15-4-5-25(35)23-43-26-6-2-1-3-7-26/h1-3,6-13,21,25H,4-5,14-20,22-23H2/t25-/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))	BDBM50340532 ((S)-1-(4-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)benzy...) Show SMILES FCCOCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C32H35FN2O8S/c33-14-16-40-17-18-41-19-20-42-27-10-8-24(9-11-27)22-34-30-13-12-28(21-29(30)31(36)32(34)37)44(38,39)35-15-4-5-25(35)23-43-26-6-2-1-3-7-26/h1-3,6-13,21,25H,4-5,14-20,22-23H2/t25-/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	1.30E+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