Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 655.1 BDBM10669

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

Found 4 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))	BDBM10669 ((3S)-5-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}...) Show SMILES CCOc1ccc(OCC(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1c(F)cccc1Cl |r| Show InChI InChI=1S/C30H36ClFN2O9S/c1-5-42-25-10-9-19(43-14-28(39)41-4)11-18(25)12-26(36)34-29(17(2)3)30(40)33-23(13-27(37)38)24(35)16-44-15-20-21(31)7-6-8-22(20)32/h6-11,17,23,29H,5,12-16H2,1-4H3,(H,33,40)(H,34,36)(H,37,38)/t23-,29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	7.0	37
Merck Frosst Canada & Co.					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...				Bioorg Med Chem Lett 14: 805-8 (2004) Article DOI: 10.1016/j.bmcl.2003.10.064 BindingDB Entry DOI: 10.7270/Q20P0X88
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM10669 ((3S)-5-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}...) Show SMILES CCOc1ccc(OCC(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1c(F)cccc1Cl |r| Show InChI InChI=1S/C30H36ClFN2O9S/c1-5-42-25-10-9-19(43-14-28(39)41-4)11-18(25)12-26(36)34-29(17(2)3)30(40)33-23(13-27(37)38)24(35)16-44-15-20-21(31)7-6-8-22(20)32/h6-11,17,23,29H,5,12-16H2,1-4H3,(H,33,40)(H,34,36)(H,37,38)/t23-,29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Canada & Co.					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...				Bioorg Med Chem Lett 14: 805-8 (2004) Article DOI: 10.1016/j.bmcl.2003.10.064 BindingDB Entry DOI: 10.7270/Q20P0X88
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM10669 ((3S)-5-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}...) Show SMILES CCOc1ccc(OCC(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1c(F)cccc1Cl |r| Show InChI InChI=1S/C30H36ClFN2O9S/c1-5-42-25-10-9-19(43-14-28(39)41-4)11-18(25)12-26(36)34-29(17(2)3)30(40)33-23(13-27(37)38)24(35)16-44-15-20-21(31)7-6-8-22(20)32/h6-11,17,23,29H,5,12-16H2,1-4H3,(H,33,40)(H,34,36)(H,37,38)/t23-,29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Canada & Co.					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...				Bioorg Med Chem Lett 14: 805-8 (2004) Article DOI: 10.1016/j.bmcl.2003.10.064 BindingDB Entry DOI: 10.7270/Q20P0X88
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM10669 ((3S)-5-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}...) Show SMILES CCOc1ccc(OCC(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1c(F)cccc1Cl |r| Show InChI InChI=1S/C30H36ClFN2O9S/c1-5-42-25-10-9-19(43-14-28(39)41-4)11-18(25)12-26(36)34-29(17(2)3)30(40)33-23(13-27(37)38)24(35)16-44-15-20-21(31)7-6-8-22(20)32/h6-11,17,23,29H,5,12-16H2,1-4H3,(H,33,40)(H,34,36)(H,37,38)/t23-,29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Canada & Co.					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...				Bioorg Med Chem Lett 14: 805-8 (2004) Article DOI: 10.1016/j.bmcl.2003.10.064 BindingDB Entry DOI: 10.7270/Q20P0X88
					More data for this Ligand-Target Pair