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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Constitutive androstane receptor'   
Target
(Institution)
LigandTarget
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
Constitutive androstane receptor


(Mus musculus)
BDBM50134722
PNG
(5alpha-androst-16-en-3alpha-ol | CHEMBL142348)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC=C2
Show InChI InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
DrugBank
PDB
Article
PubMed
n/an/a 250n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mammalian m-constitutive androstane receptor (mCAR) activity


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Constitutive androstane receptor


(Mus musculus)
BDBM50422490
PNG
(CHEMBL141998)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34C)C1CC=C2
Show InChI InChI=1S/C19H26O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,12,15-17H,4-8,10-11H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 794n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse constitutive androstane receptor (mCAR) activity was determined as pIC50


Citation and Details
More data for this
Ligand-Target Pair
Constitutive androstane receptor


(Mus musculus)
BDBM50422491
PNG
(CHEMBL3137947)
Show SMILES CC12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CCC34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14?,15?,16?,18?,19?/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 5.01E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse constitutive androstane receptor (mCAR) activity was determined as pIC50


Citation and Details
More data for this
Ligand-Target Pair
Constitutive androstane receptor


(Mus musculus)
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mammalian m-constitutive androstane receptor (mCAR) activity


Citation and Details
More data for this
Ligand-Target Pair
Constitutive androstane receptor


(Mus musculus)
BDBM50422492
PNG
(CHEMBL143192)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34C)C1CC[C@@H]2C(O)=O
Show InChI InChI=1S/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/t14?,15?,16?,17-,19?,20?/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 3.98E+4n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse constitutive androstane receptor (mCAR) activity was determined as pIC50


Citation and Details
More data for this
Ligand-Target Pair