BindingDB PrimarySearch

null

SMILES: CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1

InChI Key: InChIKey=QAOAOVKBIIKRNL-UHFFFAOYSA-N

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 69 hits for monomerid = 50006805
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Arachidonate 5-lipoxygenase-activating protein (Homo sapiens (Human))	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Gazi University Curated by ChEMBL					Assay Description Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins				Bioorg Med Chem 20: 3728-41 (2012) Article DOI: 10.1016/j.bmc.2012.04.048 BindingDB Entry DOI: 10.7270/Q26H4JFM
Gazi University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as inhibition of PGE2 formation incubated for 15 mins before ad...				J Nat Prod 74: 1779-86 (2011) Article DOI: 10.1021/np200343t BindingDB Entry DOI: 10.7270/Q26974ND
University of Innsbruck Curated by ChEMBL					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Dipartimento di Scienze del Farmaco, Universit� del Piemonte Orientale , Largo Donegani 2, 28100 Novara, Italy. Curated by ChEMBL					Assay Description Inhibition of mPGES-1 in interleukin-1 beta-stimulated human A549 cells microsomal membranes assessed as reduction in conversion of PGH2 to PGE2 pre-...				J Nat Prod 80: 731-734 (2017) Article DOI: 10.1021/acs.jnatprod.6b01126 BindingDB Entry DOI: 10.7270/Q2TM7DJ2
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Athens Curated by ChEMBL					Assay Description Inhibition of human A549 cell microsomal membrane-derived mPGES-1 assessed as reduction in conversion of PGH2 to PGE2 preincubated for 15 mins follow...				J Nat Prod 80: 699-706 (2017) Article DOI: 10.1021/acs.jnatprod.6b01008 BindingDB Entry DOI: 10.7270/Q2J38W29
University of Athens Curated by ChEMBL					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abdul Wali Khan University Mardan Curated by ChEMBL					Assay Description Inhibition of ovine COX1 using arachidonic acid as substrate pretreated for 5 mins followed by substrate addition and measured after 5 mins by HPLC a...				Eur J Med Chem 153: 2-28 (2018) Article DOI: 10.1016/j.ejmech.2017.12.059 BindingDB Entry DOI: 10.7270/Q22R3V7F
Abdul Wali Khan University Mardan Curated by ChEMBL					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abdul Wali Khan University Mardan Curated by ChEMBL					Assay Description Inhibition of mPGES1 in human A549 cell microsomal membrane using pGH2 as substrate pretreated for 15 mins followed by substrate addition and measure...				Eur J Med Chem 153: 2-28 (2018) Article DOI: 10.1016/j.ejmech.2017.12.059 BindingDB Entry DOI: 10.7270/Q22R3V7F
Abdul Wali Khan University Mardan Curated by ChEMBL					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abdul Wali Khan University Mardan Curated by ChEMBL					Assay Description Inhibition of mPGES1 in human A549 cell microsomes				Eur J Med Chem 153: 2-28 (2018) Article DOI: 10.1016/j.ejmech.2017.12.059 BindingDB Entry DOI: 10.7270/Q22R3V7F
Abdul Wali Khan University Mardan Curated by ChEMBL					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Homo sapiens (Human))	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Gazi University Curated by ChEMBL					Assay Description Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 incubated for 15 mins prior to prewarming for 30 secs followed by CaCl2+ and ...				Eur J Med Chem 150: 876-899 (2018) Article DOI: 10.1016/j.ejmech.2018.03.045 BindingDB Entry DOI: 10.7270/Q25D8VHD
Gazi University Curated by ChEMBL					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.15E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health					Assay Description The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...				bioRxiv (2020) Article DOI: 10.1101/2020.07.17.207019 BindingDB Entry DOI: 10.7270/Q20G3NJM
National Institutes of Health					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.12E+4	n/a	n/a	n/a	n/a
National Institutes of Health					Assay Description SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...				bioRxiv (2020) Article DOI: 10.1101/2020.07.17.207019 BindingDB Entry DOI: 10.7270/Q20G3NJM
National Institutes of Health					More data for this Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein (Homo sapiens (Human))	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
University Jena Curated by ChEMBL					Assay Description Antagonist activity at FLAP in human PMNC assessed as inhibition of A23187-induced LTB4 biosynthesis pre-incubated for 2 mins followed by addition of...				J Med Chem 59: 5970-86 (2016) Article DOI: 10.1021/acs.jmedchem.5b01750 BindingDB Entry DOI: 10.7270/Q2902793
University Jena Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Arachidonate 5-lipoxygenase-activating protein (Homo sapiens (Human))	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
University Jena Curated by ChEMBL					Assay Description Antagonist activity at FLAP in human PMNC assessed as inhibition of A23187-induced LTB4 biosynthesis pre-incubated for 2 mins followed by addition of...				J Med Chem 59: 5970-86 (2016) Article DOI: 10.1021/acs.jmedchem.5b01750 BindingDB Entry DOI: 10.7270/Q2902793
University Jena Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University Jena Curated by ChEMBL					Assay Description Inhibition of ovine COX-1 assessed as 12-HHT formation preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 5...				J Med Chem 59: 5970-86 (2016) Article DOI: 10.1021/acs.jmedchem.5b01750 BindingDB Entry DOI: 10.7270/Q2902793
University Jena Curated by ChEMBL					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University Jena Curated by ChEMBL					Assay Description Inhibition of ovine COX-1 assessed as 12-HHT formation preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 5...				J Med Chem 59: 5970-86 (2016) Article DOI: 10.1021/acs.jmedchem.5b01750 BindingDB Entry DOI: 10.7270/Q2902793
University Jena Curated by ChEMBL					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.15E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description This is a review article. Please point to the original journal.				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00409 BindingDB Entry DOI: 10.7270/Q2J1069F
TBA					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 cells microsomes assessed as reduction in PGE2 production preincubated for 15 mins f...				Citation and Details Article DOI: 10.1016/j.bmcl.2021.127992 BindingDB Entry DOI: 10.7270/Q20R9T5S
TBA					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 cells by cell-free assay				Citation and Details Article DOI: 10.1016/j.bmcl.2021.127992 BindingDB Entry DOI: 10.7270/Q20R9T5S
TBA					More data for this Ligand-Target Pair
Leukotriene C4 synthase (Homo sapiens (Human))	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114167 BindingDB Entry DOI: 10.7270/Q2TM7G6D
TBA					More data for this Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein (Homo sapiens (Human))	BDBM50006805 (3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)

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