BDBM50003127 CHEMBL122193::CHEMBL1626562::CHEMBL16659::choline salt of 5-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-3H-[1,3,4]thiadiazole-2-thione

SMILES: CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(S)s1

InChI Key: InChIKey=MYNMGQGXYYHMEX-UHFFFAOYSA-N

Data: 10 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50003127   

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
Cyclooxygenase-1 (COX-1) (Homo sapiens (Human))	BDBM50003127 (CHEMBL122193 | CHEMBL1626562 | CHEMBL16659 | choli...) Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(S)s1 Show InChI InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description IC50 value against ovine Prostaglandin G/H synthase 1				J Med Chem 42: 1161-9 (1999) Article DOI: 10.1021/jm980570y BindingDB Entry DOI: 10.7270/Q2154G6N
					More data for this Ligand-Target Pair
Cyclooxygenase-1 (COX-1) (Homo sapiens (Human))	BDBM50003127 (CHEMBL122193 | CHEMBL1626562 | CHEMBL16659 | choli...) Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(S)s1 Show InChI InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma				J Med Chem 42: 1161-9 (1999) Article DOI: 10.1021/jm980570y BindingDB Entry DOI: 10.7270/Q2154G6N
					More data for this Ligand-Target Pair
Cyclooxygenase-2 (COX-2) (Mus musculus (Mouse))	BDBM50003127 (CHEMBL122193 | CHEMBL1626562 | CHEMBL16659 | choli...) Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(S)s1 Show InChI InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line				J Med Chem 42: 1161-9 (1999) Article DOI: 10.1021/jm980570y BindingDB Entry DOI: 10.7270/Q2154G6N
					More data for this Ligand-Target Pair
Cyclooxygenase (Homo sapiens (Human))	BDBM50003127 (CHEMBL122193 | CHEMBL1626562 | CHEMBL16659 | choli...) Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(S)s1 Show InChI InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)				J Med Chem 42: 1161-9 (1999) Article DOI: 10.1021/jm980570y BindingDB Entry DOI: 10.7270/Q2154G6N
					More data for this Ligand-Target Pair
Cyclooxygenase (RAT)	BDBM50003127 (CHEMBL122193 | CHEMBL1626562 | CHEMBL16659 | choli...) Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(S)s1 Show InChI InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was tested for the inhibition of Prostaglandin G/H synthase in intact basophilic rat leukemia cells				Bioorg Med Chem Lett 3: 2827-2830 (1993) Article DOI: 10.1016/S0960-894X(01)80773-3 BindingDB Entry DOI: 10.7270/Q2668D4B
					More data for this Ligand-Target Pair
Arachidonate 5-lipoxygenase (Rattus norvegicus)	BDBM50003127 (CHEMBL122193 | CHEMBL1626562 | CHEMBL16659 | choli...) Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(S)s1 Show InChI InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was tested for the inhibition of 5-lipoxygenase in intactbasophilic rat leukemia cells				Bioorg Med Chem Lett 3: 2827-2830 (1993) Article DOI: 10.1016/S0960-894X(01)80773-3 BindingDB Entry DOI: 10.7270/Q2668D4B
					More data for this Ligand-Target Pair
Arachidonate 5-lipoxygenase (Rattus norvegicus)	BDBM50003127 (CHEMBL122193 | CHEMBL1626562 | CHEMBL16659 | choli...) Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(S)s1 Show InChI InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Arachidonate 5-lipoxygenase (Rattus norvegicus)	BDBM50003127 (CHEMBL122193 | CHEMBL1626562 | CHEMBL16659 | choli...) Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(S)s1 Show InChI InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against 5-Lipoxygenase				J Med Chem 35: 3691-8 (1992) BindingDB Entry DOI: 10.7270/Q2M61KWB
					More data for this Ligand-Target Pair
Cyclooxygenase (RAT)	BDBM50003127 (CHEMBL122193 | CHEMBL1626562 | CHEMBL16659 | choli...) Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(S)s1 Show InChI InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Evaluated in vitro for its inhibitory activity against Prostaglandin G/H synthase				J Med Chem 35: 3691-8 (1992) BindingDB Entry DOI: 10.7270/Q2M61KWB
					More data for this Ligand-Target Pair
Arachidonate 5-lipoxygenase (Homo sapiens (Human))	BDBM50003127 (CHEMBL122193 | CHEMBL1626562 | CHEMBL16659 | choli...) Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(S)s1 Show InChI InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi Curated by ChEMBL					Assay Description Inhibition of 5-LO (unknown origin)				Eur J Med Chem 92: 156-77 (2015) Article DOI: 10.1016/j.ejmech.2014.12.035 BindingDB Entry DOI: 10.7270/Q23B61TF
					More data for this Ligand-Target Pair