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Compile Data Set for Download or QSAR

Found 3 hits of ki for monomerid = 19992   
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
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM19992
PNG
(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
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2.20n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...


Eur J Med Chem 178: 458-467 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.011
BindingDB Entry DOI: 10.7270/Q2BC42WH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM19992
PNG
(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
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2.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of hyodeoxycholicacid-based fluorescent tracer from recombinant human LXRbeta LBD (215 to 461 residues) expressed in Escherichia coli BL...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112240
BindingDB Entry DOI: 10.7270/Q2MG7T4D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM19992
PNG
(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
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2.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PXR by scintillation proximity binding assay


Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair