Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 574.5 BDBM50340545

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-7 (Homo sapiens (Human))	BDBM50340545 ((S)-5-(2-((2,4-difluorophenoxy)methyl)pyrrolidin-1...) Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)cc1 |r| Show InChI InChI=1S/C28H25F3N2O6S/c29-11-13-38-21-6-3-18(4-7-21)16-32-25-9-8-22(15-23(25)27(34)28(32)35)40(36,37)33-12-1-2-20(33)17-39-26-10-5-19(30)14-24(26)31/h3-10,14-15,20H,1-2,11-13,16-17H2/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	12.3	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-3 (Homo sapiens (Human))	BDBM50340545 ((S)-5-(2-((2,4-difluorophenoxy)methyl)pyrrolidin-1...) Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)cc1 |r| Show InChI InChI=1S/C28H25F3N2O6S/c29-11-13-38-21-6-3-18(4-7-21)16-32-25-9-8-22(15-23(25)27(34)28(32)35)40(36,37)33-12-1-2-20(33)17-39-26-10-5-19(30)14-24(26)31/h3-10,14-15,20H,1-2,11-13,16-17H2/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	15.2	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of 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))	BDBM50340545 ((S)-5-(2-((2,4-difluorophenoxy)methyl)pyrrolidin-1...) Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)cc1 |r| Show InChI InChI=1S/C28H25F3N2O6S/c29-11-13-38-21-6-3-18(4-7-21)16-32-25-9-8-22(15-23(25)27(34)28(32)35)40(36,37)33-12-1-2-20(33)17-39-26-10-5-19(30)14-24(26)31/h3-10,14-15,20H,1-2,11-13,16-17H2/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	9.13E+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))	BDBM50340545 ((S)-5-(2-((2,4-difluorophenoxy)methyl)pyrrolidin-1...) Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)cc1 |r| Show InChI InChI=1S/C28H25F3N2O6S/c29-11-13-38-21-6-3-18(4-7-21)16-32-25-9-8-22(15-23(25)27(34)28(32)35)40(36,37)33-12-1-2-20(33)17-39-26-10-5-19(30)14-24(26)31/h3-10,14-15,20H,1-2,11-13,16-17H2/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	>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))	BDBM50340545 ((S)-5-(2-((2,4-difluorophenoxy)methyl)pyrrolidin-1...) Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)cc1 |r| Show InChI InChI=1S/C28H25F3N2O6S/c29-11-13-38-21-6-3-18(4-7-21)16-32-25-9-8-22(15-23(25)27(34)28(32)35)40(36,37)33-12-1-2-20(33)17-39-26-10-5-19(30)14-24(26)31/h3-10,14-15,20H,1-2,11-13,16-17H2/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))	BDBM50340545 ((S)-5-(2-((2,4-difluorophenoxy)methyl)pyrrolidin-1...) Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)cc1 |r| Show InChI InChI=1S/C28H25F3N2O6S/c29-11-13-38-21-6-3-18(4-7-21)16-32-25-9-8-22(15-23(25)27(34)28(32)35)40(36,37)33-12-1-2-20(33)17-39-26-10-5-19(30)14-24(26)31/h3-10,14-15,20H,1-2,11-13,16-17H2/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	2.50E+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