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SMILES: CC(=O)NCCSc1nc2cscc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1

InChI Key: InChIKey=BVRXQXNVDLUWMV-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50535222   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Acyl-CoA 6-desaturase (Rattus norvegicus)	BDBM50535222 (CHEMBL4439992) Show SMILES CC(=O)NCCSc1nc2cscc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1 Show InChI InChI=1S/C18H16F3N3O3S2/c1-11(25)22-6-7-29-17-23-15-9-28-8-14(15)16(26)24(17)12-2-4-13(5-3-12)27-10-18(19,20)21/h2-5,8-9H,6-7,10H2,1H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd. Curated by ChEMBL					Assay Description Inhibition of D6D in Sprague-Dawley rat liver microsomes using [14C]LA as substrate preincubated for 5 mins measured after 30 mins				ACS Med Chem Lett 7: 868-72 (2016) Article DOI: 10.1021/acsmedchemlett.6b00241
					More data for this Ligand-Target Pair
Acyl-CoA (8-3)-desaturase (Homo sapiens (Human))	BDBM50535222 (CHEMBL4439992) Show SMILES CC(=O)NCCSc1nc2cscc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1 Show InChI InChI=1S/C18H16F3N3O3S2/c1-11(25)22-6-7-29-17-23-15-9-28-8-14(15)16(26)24(17)12-2-4-13(5-3-12)27-10-18(19,20)21/h2-5,8-9H,6-7,10H2,1H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd. Curated by ChEMBL					Assay Description Inhibition of D5D in human HepG2 cells using [14C]DGLA as substrate preincubated for 30 mins followed by substrate addition measured after 3 hrs				ACS Med Chem Lett 7: 868-72 (2016) Article DOI: 10.1021/acsmedchemlett.6b00241
					More data for this Ligand-Target Pair
Acyl-CoA (8-3)-desaturase (Rattus norvegicus)	BDBM50535222 (CHEMBL4439992) Show SMILES CC(=O)NCCSc1nc2cscc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1 Show InChI InChI=1S/C18H16F3N3O3S2/c1-11(25)22-6-7-29-17-23-15-9-28-8-14(15)16(26)24(17)12-2-4-13(5-3-12)27-10-18(19,20)21/h2-5,8-9H,6-7,10H2,1H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd. Curated by ChEMBL					Assay Description Inhibition of D5D in Sprague-Dawley rat liver microsomes using [14C]DGLA as substrate preincubated for 5 mins measured after 120 mins				ACS Med Chem Lett 7: 868-72 (2016) Article DOI: 10.1021/acsmedchemlett.6b00241
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50535222 (CHEMBL4439992) Show SMILES CC(=O)NCCSc1nc2cscc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1 Show InChI InChI=1S/C18H16F3N3O3S2/c1-11(25)22-6-7-29-17-23-15-9-28-8-14(15)16(26)24(17)12-2-4-13(5-3-12)27-10-18(19,20)21/h2-5,8-9H,6-7,10H2,1H3,(H,22,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd. Curated by ChEMBL					Assay Description Inhibition of SCD in Sprague-Dawley rat liver microsomes using [14C]stearoyl-CoA as substrate preincubated for 5 mins measured after 30 mins				ACS Med Chem Lett 7: 868-72 (2016) Article DOI: 10.1021/acsmedchemlett.6b00241
					More data for this Ligand-Target Pair
Acyl-CoA (8-3)-desaturase (Rattus norvegicus)	BDBM50535222 (CHEMBL4439992) Show SMILES CC(=O)NCCSc1nc2cscc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1 Show InChI InChI=1S/C18H16F3N3O3S2/c1-11(25)22-6-7-29-17-23-15-9-28-8-14(15)16(26)24(17)12-2-4-13(5-3-12)27-10-18(19,20)21/h2-5,8-9H,6-7,10H2,1H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd. Curated by ChEMBL					Assay Description Inhibition of D5D in rat RLN10 cells using [14C]DGLA as substrate preincubated for 30 mins followed by substrate addition measured after 3 hrs				ACS Med Chem Lett 7: 868-72 (2016) Article DOI: 10.1021/acsmedchemlett.6b00241
					More data for this Ligand-Target Pair
Acyl-CoA (8-3)-desaturase (Rattus norvegicus)	BDBM50535222 (CHEMBL4439992) Show SMILES CC(=O)NCCSc1nc2cscc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1 Show InChI InChI=1S/C18H16F3N3O3S2/c1-11(25)22-6-7-29-17-23-15-9-28-8-14(15)16(26)24(17)12-2-4-13(5-3-12)27-10-18(19,20)21/h2-5,8-9H,6-7,10H2,1H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd. Curated by ChEMBL					Assay Description Binding affinity to D5D in Sprague-Dawley rat liver microsomes after 150 mins by liquid scintillation counting				ACS Med Chem Lett 7: 868-72 (2016) Article DOI: 10.1021/acsmedchemlett.6b00241
					More data for this Ligand-Target Pair