Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 539.4 BDBM50258695

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-7 (Homo sapiens (Human))	BDBM50258695 ((S)-1-[4-(2-Bromo-1-fluoroethyl)benzyl]-5-[1-(2-me...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C(F)CBr)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C23H24BrFN2O5S/c1-32-14-17-3-2-10-27(17)33(30,31)18-8-9-21-19(11-18)22(28)23(29)26(21)13-15-4-6-16(7-5-15)20(25)12-24/h4-9,11,17,20H,2-3,10,12-14H2,1H3/t17-,20?/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	16	n/a	n/a	n/a	n/a	n/a	n/a
Westfalische Wilhelms-Universitat Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins				J Med Chem 52: 3484-95 (2009) Article DOI: 10.1021/jm8015014 BindingDB Entry DOI: 10.7270/Q2FN163D
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50258695 ((S)-1-[4-(2-Bromo-1-fluoroethyl)benzyl]-5-[1-(2-me...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C(F)CBr)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C23H24BrFN2O5S/c1-32-14-17-3-2-10-27(17)33(30,31)18-8-9-21-19(11-18)22(28)23(29)26(21)13-15-4-6-16(7-5-15)20(25)12-24/h4-9,11,17,20H,2-3,10,12-14H2,1H3/t17-,20?/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	43	n/a	n/a	n/a	n/a	n/a	n/a
Westfalische Wilhelms-Universitat Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins				J Med Chem 52: 3484-95 (2009) Article DOI: 10.1021/jm8015014 BindingDB Entry DOI: 10.7270/Q2FN163D
					More data for this Ligand-Target Pair
Caspase-6 (Homo sapiens (Human))	BDBM50258695 ((S)-1-[4-(2-Bromo-1-fluoroethyl)benzyl]-5-[1-(2-me...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C(F)CBr)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C23H24BrFN2O5S/c1-32-14-17-3-2-10-27(17)33(30,31)18-8-9-21-19(11-18)22(28)23(29)26(21)13-15-4-6-16(7-5-15)20(25)12-24/h4-9,11,17,20H,2-3,10,12-14H2,1H3/t17-,20?/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+5	n/a	n/a	n/a	n/a	n/a	n/a
Westfalische Wilhelms-Universitat Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 6 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins				J Med Chem 52: 3484-95 (2009) Article DOI: 10.1021/jm8015014 BindingDB Entry DOI: 10.7270/Q2FN163D
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50258695 ((S)-1-[4-(2-Bromo-1-fluoroethyl)benzyl]-5-[1-(2-me...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C(F)CBr)C(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C23H24BrFN2O5S/c1-32-14-17-3-2-10-27(17)33(30,31)18-8-9-21-19(11-18)22(28)23(29)26(21)13-15-4-6-16(7-5-15)20(25)12-24/h4-9,11,17,20H,2-3,10,12-14H2,1H3/t17-,20?/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+5	n/a	n/a	n/a	n/a	n/a	n/a
Westfalische Wilhelms-Universitat Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins				J Med Chem 52: 3484-95 (2009) Article DOI: 10.1021/jm8015014 BindingDB Entry DOI: 10.7270/Q2FN163D
					More data for this Ligand-Target Pair