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BDBM50227159 2-(4-(3-(3-benzyl-8-(trifluoromethyl)quinolin-4-yl)benzylamino)-2,3-dimethylphenyl)acetic acid::CHEMBL253521

InChI string: InChI=1S/C34H29F3N2O2/c1-21-22(2)30(15-14-25(21)18-31(40)41)38-19-24-10-6-11-26(17-24)32-27(16-23-8-4-3-5-9-23)20-39-33-28(32)12-7-13-29(33)34(35,36)37/h3-15,17,20,38H,16,18-19H2,1-2H3,(H,40,41)

SMILES: Cc1c(C)c(NCc2cccc(c2)-c2c(Cc3ccccc3)cnc3c(cccc23)C(F)(F)F)ccc1CC(O)=O

InChI Key: InChIKey=GCAJNTSVNKDATQ-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50227159   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50227159
PNG
(2-(4-(3-(3-benzyl-8-(trifluoromethyl)quinolin-4-yl...)
Show SMILES Cc1c(C)c(NCc2cccc(c2)-c2c(Cc3ccccc3)cnc3c(cccc23)C(F)(F)F)ccc1CC(O)=O
Show InChI InChI=1S/C34H29F3N2O2/c1-21-22(2)30(15-14-25(21)18-31(40)41)38-19-24-10-6-11-26(17-24)32-27(16-23-8-4-3-5-9-23)20-39-33-28(32)12-7-13-29(33)34(35,36)37/h3-15,17,20,38H,16,18-19H2,1-2H3,(H,40,41)
PDB
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PC cid
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AffyNet 
Article
PubMed
n/an/a 58n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at human LXRalpha


Bioorg Med Chem Lett 18: 54-9 (2008)

More data for this
Ligand-Target Pair
Liver X receptor beta (LXRB)


(Homo sapiens (Human))
BDBM50227159
PNG
(2-(4-(3-(3-benzyl-8-(trifluoromethyl)quinolin-4-yl...)
Show SMILES Cc1c(C)c(NCc2cccc(c2)-c2c(Cc3ccccc3)cnc3c(cccc23)C(F)(F)F)ccc1CC(O)=O
Show InChI InChI=1S/C34H29F3N2O2/c1-21-22(2)30(15-14-25(21)18-31(40)41)38-19-24-10-6-11-26(17-24)32-27(16-23-8-4-3-5-9-23)20-39-33-28(32)12-7-13-29(33)34(35,36)37/h3-15,17,20,38H,16,18-19H2,1-2H3,(H,40,41)
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AffyNet 
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Wyeth Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at human LXRbeta


Bioorg Med Chem Lett 18: 54-9 (2008)

More data for this
Ligand-Target Pair
Liver X receptor beta (LXRB)


(Homo sapiens (Human))
BDBM50227159
PNG
(2-(4-(3-(3-benzyl-8-(trifluoromethyl)quinolin-4-yl...)
Show SMILES Cc1c(C)c(NCc2cccc(c2)-c2c(Cc3ccccc3)cnc3c(cccc23)C(F)(F)F)ccc1CC(O)=O
Show InChI InChI=1S/C34H29F3N2O2/c1-21-22(2)30(15-14-25(21)18-31(40)41)38-19-24-10-6-11-26(17-24)32-27(16-23-8-4-3-5-9-23)20-39-33-28(32)12-7-13-29(33)34(35,36)37/h3-15,17,20,38H,16,18-19H2,1-2H3,(H,40,41)
PDB

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Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia c...


Bioorg Med Chem 17: 3519-27 (2009)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50227159
PNG
(2-(4-(3-(3-benzyl-8-(trifluoromethyl)quinolin-4-yl...)
Show SMILES Cc1c(C)c(NCc2cccc(c2)-c2c(Cc3ccccc3)cnc3c(cccc23)C(F)(F)F)ccc1CC(O)=O
Show InChI InChI=1S/C34H29F3N2O2/c1-21-22(2)30(15-14-25(21)18-31(40)41)38-19-24-10-6-11-26(17-24)32-27(16-23-8-4-3-5-9-23)20-39-33-28(32)12-7-13-29(33)34(35,36)37/h3-15,17,20,38H,16,18-19H2,1-2H3,(H,40,41)
PDB
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Article
PubMed
n/an/a 5.80E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha ligand binding domain (205-448) expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transacti...


Bioorg Med Chem 17: 3519-27 (2009)

More data for this
Ligand-Target Pair