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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor subfamily 1 group I member 3' and Ligand = 'BDBM50030476'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
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KEGG

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PubMed
n/an/an/an/a 75n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human CAR expressed in HEK293 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 24: 5265-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.053
BindingDB Entry DOI: 10.7270/Q2S46TKZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
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KEGG

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CHEMBL
MCE
KEGG
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PDB
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Article
PubMed
n/an/an/an/a 510n/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Agonist activity at human CAR3 expressed in African green monkey COS-1 cells cotransfected with RXRalpha after 24 hrs by CYP2B6-luciferase reporter g...


J Med Chem 59: 4601-10 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01891
BindingDB Entry DOI: 10.7270/Q2D220JZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
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KEGG

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PubMed
n/an/an/an/a 20n/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Agonist activity at CAR LBD (108 to 348 residues) expressed in human HepG2 cells assessed as receptor binding to PGC1alpha by lanthascreenTR-FRET coa...


J Med Chem 59: 4601-10 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01891
BindingDB Entry DOI: 10.7270/Q2D220JZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
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KEGG

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n/an/an/an/a 5n/an/an/an/a


TBA

Assay Description
Agonist activity at human CAR


Citation and Details

Article DOI: 10.1021/acs.jmedchem.6b01126
BindingDB Entry DOI: 10.7270/Q2DF6VVN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

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CHEMBL
MCE
KEGG
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PubMed
n/an/an/an/a 620n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
BindingDB Entry DOI: 10.7270/Q2DV1P9N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

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CHEMBL
MCE
KEGG
PC cid
PC sid
PDB
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Article
PubMed
n/an/an/an/a 49n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at Polyhistidine-tagged human CAR LBD expressed in Escherichia coli by FRET-based assay


J Med Chem 62: 2112-2126 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01848
BindingDB Entry DOI: 10.7270/Q2J38X18
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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Purchase

CHEMBL
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/an/a 49n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at Polyhistidine-tagged human CAR LBD expressed in Escherichia coli by FRET-based assay


J Med Chem 62: 2112-2126 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01848
BindingDB Entry DOI: 10.7270/Q2J38X18
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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Purchase

CHEMBL
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/an/a 570n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
BindingDB Entry DOI: 10.7270/Q2CV4N3C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)