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BDBM50167161 (E)-3-{3-[Cyclohexanecarbonyl-(4'-dimethylamino-biphenyl-4-ylmethyl)-amino]-phenyl}-acrylic acid methyl ester::CHEMBL192966

SMILES: COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(cc1)-c1ccc(cc1)N(C)C)C(=O)C1CCCCC1

InChI Key: InChIKey=VLQTUNDJHLEFEQ-KGENOOAVSA-N

Data: 5 EC50

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 5 hits for monomerid = 50167161   
Target/Host
(Institution)
LigandTarget/Host
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
Bile acid receptor


(Homo sapiens (Human))
BDBM50167161
PNG
((E)-3-{3-[Cyclohexanecarbonyl-(4'-dimethylamino-bi...)
Show SMILES COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(cc1)-c1ccc(cc1)N(C)C)C(=O)C1CCCCC1
Show InChI InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+
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n/an/an/an/a 25n/an/an/an/a



Universidade de São Paulo

Curated by ChEMBL


Assay Description
Effective concentration against farnesoid X receptor (FXR)


Bioorg Med Chem Lett 15: 3119-25 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.017
BindingDB Entry DOI: 10.7270/Q2125S6Q
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50167161
PNG
((E)-3-{3-[Cyclohexanecarbonyl-(4'-dimethylamino-bi...)
Show SMILES COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(cc1)-c1ccc(cc1)N(C)C)C(=O)C1CCCCC1
Show InChI InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+
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n/an/an/an/a 25n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Effective concentration towards farnesoid X receptor (FXR)


J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50167161
PNG
((E)-3-{3-[Cyclohexanecarbonyl-(4'-dimethylamino-bi...)
Show SMILES COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(cc1)-c1ccc(cc1)N(C)C)C(=O)C1CCCCC1
Show InChI InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+
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n/an/an/an/a 25n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Agonist activity at FXR


Nat Chem Biol 1: 74-84 (2006)


Article DOI: 10.1038/nchembio0705-74
BindingDB Entry DOI: 10.7270/Q2MC9118
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50167161
PNG
((E)-3-{3-[Cyclohexanecarbonyl-(4'-dimethylamino-bi...)
Show SMILES COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(cc1)-c1ccc(cc1)N(C)C)C(=O)C1CCCCC1
Show InChI InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+
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n/an/an/an/a 25n/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity at FXR


Bioorg Med Chem Lett 22: 6848-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.045
BindingDB Entry DOI: 10.7270/Q2GX4CP9
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50167161
PNG
((E)-3-{3-[Cyclohexanecarbonyl-(4'-dimethylamino-bi...)
Show SMILES COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(cc1)-c1ccc(cc1)N(C)C)C(=O)C1CCCCC1
Show InChI InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+
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n/an/an/an/a 25n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Effective concentration against farnesoid X receptor (FXR)


J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair