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Compile Data Set for Download or QSAR

Found 4 hits of Enz. Inhib. data with enzyme = 'Bile acid receptor FXR' and Substrate = 'biotin-tagged SRC-1'   
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 FXR


(Homo sapiens (human))
BDBM30326
PNG
(MFA-1)
Show SMILES C[C@]12CCC3C(CC=C4C=C(CC[C@]34C)C(O)=O)C1CC[C@@H]2C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C27H32O4/c1-26-13-11-17(25(30)31)15-18(26)5-8-20-21-9-10-23(27(21,2)14-12-22(20)26)24(29)16-3-6-19(28)7-4-16/h3-7,15,20-23,28H,8-14H2,1-2H3,(H,30,31)/t20?,21?,22?,23-,26+,27+/m1/s1
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Article
PubMed
n/an/an/an/a 16.9n/an/a7.04



Merck Research Laboratories



Assay Description
To each well of a 96-well assay plate, assay buffer was added containing purified GST-FXR, Eu-labeled anti-GST antibody (Perkin-Elmer), streptavidin-...


Proc Natl Acad Sci U S A 105: 5337-42 (2008)


Article DOI: 10.1073/pnas.0710981105
BindingDB Entry DOI: 10.7270/Q2QC01VJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM30328
PNG
(MFA-3)
Show SMILES COC(=O)C1=CC2=CCC3C4CC[C@H](C(=O)c5ccccc5)[C@@]4(C)CCC3[C@@]2(C)CC1
Show InChI InChI=1S/C28H34O3/c1-27-15-13-19(26(30)31-3)17-20(27)9-10-21-22-11-12-24(28(22,2)16-14-23(21)27)25(29)18-7-5-4-6-8-18/h4-9,17,21-24H,10-16H2,1-3H3/t21?,22?,23?,24-,27+,28+/m1/s1
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UniChem

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Article
PubMed
n/an/an/an/an/an/an/a7.04



Merck Research Laboratories



Assay Description
To each well of a 96-well assay plate, assay buffer was added containing purified GST-FXR, Eu-labeled anti-GST antibody (Perkin-Elmer), streptavidin-...


Proc Natl Acad Sci U S A 105: 5337-42 (2008)


Article DOI: 10.1073/pnas.0710981105
BindingDB Entry DOI: 10.7270/Q2QC01VJ
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21674
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
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Similars

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PDB
Article
PubMed
n/an/an/an/a 8.30E+3n/an/a7.04



Merck Research Laboratories



Assay Description
To each well of a 96-well assay plate, assay buffer was added containing purified GST-FXR, Eu-labeled anti-GST antibody (Perkin-Elmer), streptavidin-...


Proc Natl Acad Sci U S A 105: 5337-42 (2008)


Article DOI: 10.1073/pnas.0710981105
BindingDB Entry DOI: 10.7270/Q2QC01VJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM30327
PNG
(MFA-2)
Show SMILES C[C@]12CCC3C(CC=C4C=C(CC[C@]34C)C(O)=O)C1CC[C@@H]2C(=O)c1ccccc1
Show InChI InChI=1S/C27H32O3/c1-26-14-12-18(25(29)30)16-19(26)8-9-20-21-10-11-23(27(21,2)15-13-22(20)26)24(28)17-6-4-3-5-7-17/h3-8,16,20-23H,9-15H2,1-2H3,(H,29,30)/t20?,21?,22?,23-,26+,27+/m1/s1
PDB
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 509n/an/a7.04



Merck Research Laboratories



Assay Description
To each well of a 96-well assay plate, assay buffer was added containing purified GST-FXR, Eu-labeled anti-GST antibody (Perkin-Elmer), streptavidin-...


Proc Natl Acad Sci U S A 105: 5337-42 (2008)


Article DOI: 10.1073/pnas.0710981105
BindingDB Entry DOI: 10.7270/Q2QC01VJ
More data for this
Ligand-Target Pair