Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 411.7 BDBM50259177

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
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50259177 (CHEMBL466674 | N-(3-(4-chloro-3-(trifluoromethyl)b...) Show SMILES OCC(=O)Nc1ccc2ncn(Cc3ccc(Cl)c(c3)C(F)(F)F)c(=O)c2c1 Show InChI InChI=1S/C18H13ClF3N3O3/c19-14-3-1-10(5-13(14)18(20,21)22)7-25-9-23-15-4-2-11(24-16(27)8-26)6-12(15)17(25)28/h1-6,9,26H,7-8H2,(H,24,27)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
CV Therapeutics, Inc Curated by ChEMBL					Assay Description Inhibition of delta(9)-desaturase from human HepG2 cells				Bioorg Med Chem Lett 19: 3050-3 (2009) Article DOI: 10.1016/j.bmcl.2009.04.004 BindingDB Entry DOI: 10.7270/Q2W095TX
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50259177 (CHEMBL466674 | N-(3-(4-chloro-3-(trifluoromethyl)b...) Show SMILES OCC(=O)Nc1ccc2ncn(Cc3ccc(Cl)c(c3)C(F)(F)F)c(=O)c2c1 Show InChI InChI=1S/C18H13ClF3N3O3/c19-14-3-1-10(5-13(14)18(20,21)22)7-25-9-23-15-4-2-11(24-16(27)8-26)6-12(15)17(25)28/h1-6,9,26H,7-8H2,(H,24,27)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells				Bioorg Med Chem Lett 19: 4070-4 (2009) Article DOI: 10.1016/j.bmcl.2009.06.017 BindingDB Entry DOI: 10.7270/Q2959HN8
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50259177 (CHEMBL466674 | N-(3-(4-chloro-3-(trifluoromethyl)b...) Show SMILES OCC(=O)Nc1ccc2ncn(Cc3ccc(Cl)c(c3)C(F)(F)F)c(=O)c2c1 Show InChI InChI=1S/C18H13ClF3N3O3/c19-14-3-1-10(5-13(14)18(20,21)22)7-25-9-23-15-4-2-11(24-16(27)8-26)6-12(15)17(25)28/h1-6,9,26H,7-8H2,(H,24,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Inhibition of stearoyl-CoA delta9 desaturase in rat microsome				Bioorg Med Chem Lett 19: 4070-4 (2009) Article DOI: 10.1016/j.bmcl.2009.06.017 BindingDB Entry DOI: 10.7270/Q2959HN8
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50259177 (CHEMBL466674 | N-(3-(4-chloro-3-(trifluoromethyl)b...) Show SMILES OCC(=O)Nc1ccc2ncn(Cc3ccc(Cl)c(c3)C(F)(F)F)c(=O)c2c1 Show InChI InChI=1S/C18H13ClF3N3O3/c19-14-3-1-10(5-13(14)18(20,21)22)7-25-9-23-15-4-2-11(24-16(27)8-26)6-12(15)17(25)28/h1-6,9,26H,7-8H2,(H,24,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
CV Therapeutics, Inc Curated by ChEMBL					Assay Description Inhibition of rat microsomal delta(9)-desaturase				Bioorg Med Chem Lett 19: 3050-3 (2009) Article DOI: 10.1016/j.bmcl.2009.04.004 BindingDB Entry DOI: 10.7270/Q2W095TX
					More data for this Ligand-Target Pair