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BDBM50375599 DEOXYCHOLATE::Deoxycholic Acid::KYBELLA

SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

InChI Key: InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-N

Data: 3 KI  2 IC50  2 Kd  4 EC50

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50375599   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ileal bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))
BDBM50375599
PNG
(DEOXYCHOLATE | Deoxycholic Acid | KYBELLA)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
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6.30E+3n/an/an/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in ASBT-expressing COS cells


Am J Physiol 274: 157-69 (1998)


Article DOI: 10.1152/ajpgi.1998.274.1.G157
BindingDB Entry DOI: 10.7270/Q2B859C1
More data for this
Ligand-Target Pair
Ileal bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))
BDBM50375599
PNG
(DEOXYCHOLATE | Deoxycholic Acid | KYBELLA)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
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6.30E+3n/an/an/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Taurocholate uptake in ASBT-expressing COS cells


Am J Physiol 274: 157-69 (1998)


Article DOI: 10.1152/ajpgi.1998.274.1.G157
BindingDB Entry DOI: 10.7270/Q2B859C1
More data for this
Ligand-Target Pair
Organic anion-transporting polypeptide 1D1 (Oatp1d1)


(Danio rerio (Zebrafish))
BDBM50375599
PNG
(DEOXYCHOLATE | Deoxycholic Acid | KYBELLA)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
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9.94E+3n/an/an/an/an/an/an/an/a



Rudjer Boskovic Institute



Assay Description
In the inhibition experiments, the cells were preincubated for 20 s with test compounds, followed by a 5-min incubation with [3H]E3S (5 nM) or 30-min...


J Biol Chem 288: 33894-911 (2013)


Article DOI: 10.1074/jbc.M113.518506
BindingDB Entry DOI: 10.7270/Q29Z93RK
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50375599
PNG
(DEOXYCHOLATE | Deoxycholic Acid | KYBELLA)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
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n/an/an/an/a>1.50E+5n/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Agonist activity at VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as SRC1 coactivator peptide recruitment after 16 hrs by ...


Eur J Med Chem 109: 238-46 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.002
BindingDB Entry DOI: 10.7270/Q21N82ZW
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (Human))
BDBM50375599
PNG
(DEOXYCHOLATE | Deoxycholic Acid | KYBELLA)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
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n/an/an/an/a 4.50E+4n/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR-LBD (unknown origin) assessed as biotin-labeled SRC-1 recruitment after 30 mins by Alpha Screen assay


Eur J Med Chem 144: 349-358 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.034
BindingDB Entry DOI: 10.7270/Q2R213XV
More data for this
Ligand-Target Pair
Steroid Delta-isomerase


(Pseudomonas putida)
BDBM50375599
PNG
(DEOXYCHOLATE | Deoxycholic Acid | KYBELLA)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
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n/an/an/a 1.60E+4n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry


J Med Chem 56: 2155-9 (2013)


Article DOI: 10.1021/jm301603n
BindingDB Entry DOI: 10.7270/Q2PR7X98
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM50375599
PNG
(DEOXYCHOLATE | Deoxycholic Acid | KYBELLA)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
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n/an/an/an/a 1.25E+3n/an/an/an/a



Centre National de la Recherche Scientifique (CNRS)

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO cells by luciferase assay


J Med Chem 51: 1831-41 (2008)


Article DOI: 10.1021/jm7015864
BindingDB Entry DOI: 10.7270/Q2222VNJ
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50375599
PNG
(DEOXYCHOLATE | Deoxycholic Acid | KYBELLA)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
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n/an/a>1.50E+5n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Agonist activity at human VP16 tagged-VDR-LBD after 16 hrs by luciferase reporter gene based transcription assay


Eur J Med Chem 109: 238-46 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.002
BindingDB Entry DOI: 10.7270/Q21N82ZW
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50375599
PNG
(DEOXYCHOLATE | Deoxycholic Acid | KYBELLA)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
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n/an/an/an/a>1.50E+5n/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Antagonist activity against VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of 1,25-dihydroxyvitamin D3-induce...


Eur J Med Chem 109: 238-46 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.002
BindingDB Entry DOI: 10.7270/Q21N82ZW
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50375599
PNG
(DEOXYCHOLATE | Deoxycholic Acid | KYBELLA)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Antagonist activity against VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of 1,25-dihydroxyvitamin D3-induce...


Eur J Med Chem 109: 238-46 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.002
BindingDB Entry DOI: 10.7270/Q21N82ZW
More data for this
Ligand-Target Pair
Steroid Delta-isomerase


(Pseudomonas putida)
BDBM50375599
PNG
(DEOXYCHOLATE | Deoxycholic Acid | KYBELLA)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
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n/an/an/a 1.60E+4n/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas putida KSI by surface plasmon resonance analysis


J Med Chem 56: 2155-9 (2013)


Article DOI: 10.1021/jm301603n
BindingDB Entry DOI: 10.7270/Q2PR7X98
More data for this
Ligand-Target Pair