Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 612.6 BDBM50340528

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

Found 5 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-7 (Homo sapiens (Human))	BDBM50340528 ((S)-1-(4-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)benzy...) Show SMILES FCCOCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C31H33FN2O8S/c32-13-15-39-16-17-40-18-19-41-26-8-6-23(7-9-26)21-33-29-11-10-27(20-28(29)30(35)31(33)36)43(37,38)34-14-12-24(34)22-42-25-4-2-1-3-5-25/h1-11,20,24H,12-19,21-22H2/t24-/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	19.2	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-3 (Homo sapiens (Human))	BDBM50340528 ((S)-1-(4-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)benzy...) Show SMILES FCCOCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C31H33FN2O8S/c32-13-15-39-16-17-40-18-19-41-26-8-6-23(7-9-26)21-33-29-11-10-27(20-28(29)30(35)31(33)36)43(37,38)34-14-12-24(34)22-42-25-4-2-1-3-5-25/h1-11,20,24H,12-19,21-22H2/t24-/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	26.9	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-6 (Homo sapiens (Human))	BDBM50340528 ((S)-1-(4-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)benzy...) Show SMILES FCCOCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C31H33FN2O8S/c32-13-15-39-16-17-40-18-19-41-26-8-6-23(7-9-26)21-33-29-11-10-27(20-28(29)30(35)31(33)36)43(37,38)34-14-12-24(34)22-42-25-4-2-1-3-5-25/h1-11,20,24H,12-19,21-22H2/t24-/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	2.99E+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))	BDBM50340528 ((S)-1-(4-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)benzy...) Show SMILES FCCOCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C31H33FN2O8S/c32-13-15-39-16-17-40-18-19-41-26-8-6-23(7-9-26)21-33-29-11-10-27(20-28(29)30(35)31(33)36)43(37,38)34-14-12-24(34)22-42-25-4-2-1-3-5-25/h1-11,20,24H,12-19,21-22H2/t24-/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	>2.50E+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 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))	BDBM50340528 ((S)-1-(4-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)benzy...) Show SMILES FCCOCCOCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1 |r| Show InChI InChI=1S/C31H33FN2O8S/c32-13-15-39-16-17-40-18-19-41-26-8-6-23(7-9-26)21-33-29-11-10-27(20-28(29)30(35)31(33)36)43(37,38)34-14-12-24(34)22-42-25-4-2-1-3-5-25/h1-11,20,24H,12-19,21-22H2/t24-/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