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PubMed code 25082126

Compile data set for download or QSAR
Found 34 hits of Enzyme Inhibition Constant Data   
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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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n/an/a<6n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a<62n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50090677
PNG
(4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfon...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1
Show InChI InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2
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n/an/a 180n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50100556
PNG
(CHEMBL3321845)
Show SMILES CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O2/c1-25-8-9-26(17-5-3-2-4-16(17)25)20(27)14-11-23-12-24-19(14)28-18-10-13(21)6-7-15(18)22/h2-7,10-12H,8-9H2,1H3
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n/an/a 250n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50100557
PNG
(CHEMBL3321846)
Show SMILES CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O3/c1-25-8-9-26(16-5-3-2-4-15(16)25)19(27)13-11-23-20(28)24-18(13)29-17-10-12(21)6-7-14(17)22/h2-7,10-11H,8-9H2,1H3,(H,23,24,28)
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n/an/a 260n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50100558
PNG
(CHEMBL3321850)
Show SMILES CN1CCN(C(=O)C2(CC2)C(=O)Nc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H19Cl2N3O2/c1-24-10-11-25(17-5-3-2-4-16(17)24)19(27)20(8-9-20)18(26)23-15-12-13(21)6-7-14(15)22/h2-7,12H,8-11H2,1H3,(H,23,26)
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n/an/a 270n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50100558
PNG
(CHEMBL3321850)
Show SMILES CN1CCN(C(=O)C2(CC2)C(=O)Nc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H19Cl2N3O2/c1-24-10-11-25(17-5-3-2-4-16(17)24)19(27)20(8-9-20)18(26)23-15-12-13(21)6-7-14(15)22/h2-7,12H,8-11H2,1H3,(H,23,26)
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n/an/a 780n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50100557
PNG
(CHEMBL3321846)
Show SMILES CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O3/c1-25-8-9-26(16-5-3-2-4-15(16)25)19(27)13-11-23-20(28)24-18(13)29-17-10-12(21)6-7-14(17)22/h2-7,10-11H,8-9H2,1H3,(H,23,24,28)
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n/an/a 1.29E+3n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50100556
PNG
(CHEMBL3321845)
Show SMILES CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O2/c1-25-8-9-26(17-5-3-2-4-16(17)25)20(27)14-11-23-12-24-19(14)28-18-10-13(21)6-7-15(18)22/h2-7,10-12H,8-9H2,1H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50100558
PNG
(CHEMBL3321850)
Show SMILES CN1CCN(C(=O)C2(CC2)C(=O)Nc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H19Cl2N3O2/c1-24-10-11-25(17-5-3-2-4-16(17)24)19(27)20(8-9-20)18(26)23-15-12-13(21)6-7-14(15)22/h2-7,12H,8-11H2,1H3,(H,23,26)
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n/an/a 1.54E+3n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50100556
PNG
(CHEMBL3321845)
Show SMILES CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O2/c1-25-8-9-26(17-5-3-2-4-16(17)25)20(27)14-11-23-12-24-19(14)28-18-10-13(21)6-7-15(18)22/h2-7,10-12H,8-9H2,1H3
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n/an/a 1.61E+3n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50236897
PNG
(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)
Show SMILES Cc1nc2n(Cc3ccco3)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)
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n/an/a 3.62E+3n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50100558
PNG
(CHEMBL3321850)
Show SMILES CN1CCN(C(=O)C2(CC2)C(=O)Nc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H19Cl2N3O2/c1-24-10-11-25(17-5-3-2-4-16(17)24)19(27)20(8-9-20)18(26)23-15-12-13(21)6-7-14(15)22/h2-7,12H,8-11H2,1H3,(H,23,26)
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n/an/a 9.62E+3n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50100557
PNG
(CHEMBL3321846)
Show SMILES CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O3/c1-25-8-9-26(16-5-3-2-4-15(16)25)19(27)13-11-23-20(28)24-18(13)29-17-10-12(21)6-7-14(17)22/h2-7,10-11H,8-9H2,1H3,(H,23,24,28)
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n/an/a 1.67E+4n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50100557
PNG
(CHEMBL3321846)
Show SMILES CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O3/c1-25-8-9-26(16-5-3-2-4-15(16)25)19(27)13-11-23-20(28)24-18(13)29-17-10-12(21)6-7-14(17)22/h2-7,10-11H,8-9H2,1H3,(H,23,24,28)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50100557
PNG
(CHEMBL3321846)
Show SMILES CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O3/c1-25-8-9-26(16-5-3-2-4-15(16)25)19(27)13-11-23-20(28)24-18(13)29-17-10-12(21)6-7-14(17)22/h2-7,10-11H,8-9H2,1H3,(H,23,24,28)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50100556
PNG
(CHEMBL3321845)
Show SMILES CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O2/c1-25-8-9-26(17-5-3-2-4-16(17)25)20(27)14-11-23-12-24-19(14)28-18-10-13(21)6-7-15(18)22/h2-7,10-12H,8-9H2,1H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50100556
PNG
(CHEMBL3321845)
Show SMILES CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O2/c1-25-8-9-26(17-5-3-2-4-16(17)25)20(27)14-11-23-12-24-19(14)28-18-10-13(21)6-7-15(18)22/h2-7,10-12H,8-9H2,1H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50100558
PNG
(CHEMBL3321850)
Show SMILES CN1CCN(C(=O)C2(CC2)C(=O)Nc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H19Cl2N3O2/c1-24-10-11-25(17-5-3-2-4-16(17)24)19(27)20(8-9-20)18(26)23-15-12-13(21)6-7-14(15)22/h2-7,12H,8-11H2,1H3,(H,23,26)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50100556
PNG
(CHEMBL3321845)
Show SMILES CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O2/c1-25-8-9-26(17-5-3-2-4-16(17)25)20(27)14-11-23-12-24-19(14)28-18-10-13(21)6-7-15(18)22/h2-7,10-12H,8-9H2,1H3
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n/an/an/an/a 3.5n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50100568
PNG
(CHEMBL3356914)
Show SMILES CN1CCN(C(=O)C2(CC2)C(=O)Nc2cc(F)c(F)cc2F)c2ccccc12
Show InChI InChI=1S/C20H18F3N3O2/c1-25-8-9-26(17-5-3-2-4-16(17)25)19(28)20(6-7-20)18(27)24-15-11-13(22)12(21)10-14(15)23/h2-5,10-11H,6-9H2,1H3,(H,24,27)
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n/an/an/an/a 122n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50100564
PNG
(CHEMBL3321847)
Show SMILES CN(C(=O)c1cncnc1Oc1cc(Cl)ccc1Cl)c1ccccc1N
Show InChI InChI=1S/C18H14Cl2N4O2/c1-24(15-5-3-2-4-14(15)21)18(25)12-9-22-10-23-17(12)26-16-8-11(19)6-7-13(16)20/h2-10H,21H2,1H3
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n/an/an/an/a>1.00E+3n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50100567
PNG
(CHEMBL3321849)
Show SMILES Clc1ccc(Cl)c(NC(=O)C2(CC2)C(=O)N2CCNc3ccccc23)c1
Show InChI InChI=1S/C19H17Cl2N3O2/c20-12-5-6-13(21)15(11-12)23-17(25)19(7-8-19)18(26)24-10-9-22-14-3-1-2-4-16(14)24/h1-6,11,22H,7-10H2,(H,23,25)
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n/an/an/an/a 178n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50100563
PNG
(CHEMBL3321841)
Show SMILES CN1CCN(C(=O)c2cccnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C21H17Cl2N3O2/c1-25-11-12-26(18-7-3-2-6-17(18)25)21(27)15-5-4-10-24-20(15)28-19-13-14(22)8-9-16(19)23/h2-10,13H,11-12H2,1H3
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n/an/an/an/a 6.10n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50100557
PNG
(CHEMBL3321846)
Show SMILES CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H16Cl2N4O3/c1-25-8-9-26(16-5-3-2-4-15(16)25)19(27)13-11-23-20(28)24-18(13)29-17-10-12(21)6-7-14(17)22/h2-7,10-11H,8-9H2,1H3,(H,23,24,28)
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n/an/an/an/a 3.90n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50100558
PNG
(CHEMBL3321850)
Show SMILES CN1CCN(C(=O)C2(CC2)C(=O)Nc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H19Cl2N3O2/c1-24-10-11-25(17-5-3-2-4-16(17)24)19(27)20(8-9-20)18(26)23-15-12-13(21)6-7-14(15)22/h2-7,12H,8-11H2,1H3,(H,23,26)
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n/an/an/an/a 5.10n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50100559
PNG
(CHEMBL3321844)
Show SMILES CSc1ncc(C(=O)N2CCNc3ccccc23)c(Oc2cc(Cl)ccc2Cl)n1
Show InChI InChI=1S/C20H16Cl2N4O2S/c1-29-20-24-11-13(18(25-20)28-17-10-12(21)6-7-14(17)22)19(27)26-9-8-23-15-4-2-3-5-16(15)26/h2-7,10-11,23H,8-9H2,1H3
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n/an/an/an/a 41n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50100562
PNG
(CHEMBL3321842)
Show SMILES Clc1ccc(Cl)c(Nc2ncncc2C(=O)N2CCCc3ccccc23)c1
Show InChI InChI=1S/C20H16Cl2N4O/c21-14-7-8-16(22)17(10-14)25-19-15(11-23-12-24-19)20(27)26-9-3-5-13-4-1-2-6-18(13)26/h1-2,4,6-8,10-12H,3,5,9H2,(H,23,24,25)
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n/an/an/an/a>1.00E+3n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50100561
PNG
(CHEMBL3321758)
Show SMILES CN1CCN(C(=O)c2cnc(O)nc2Nc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C20H17Cl2N5O2/c1-26-8-9-27(17-5-3-2-4-16(17)26)19(28)13-11-23-20(29)25-18(13)24-15-10-12(21)6-7-14(15)22/h2-7,10-11H,8-9H2,1H3,(H2,23,24,25,29)
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n/an/an/an/a 20n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50399945
PNG
(CHEMBL2181251)
Show SMILES Clc1ccc(Cl)c(Oc2ncncc2C(=O)N2CCCc3ccccc23)c1
Show InChI InChI=1S/C20H15Cl2N3O2/c21-14-7-8-16(22)18(10-14)27-19-15(11-23-12-24-19)20(26)25-9-3-5-13-4-1-2-6-17(13)25/h1-2,4,6-8,10-12H,3,5,9H2
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n/an/an/an/a 48n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50300199
PNG
(6alpha-ethyl-23(S)-methyl-cholic acid | CHEMBL5676...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H](C)C(O)=O)[C@@]3(C)[C@@H](O)C[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1
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n/an/an/an/a 293n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50100560
PNG
(CHEMBL3321843)
Show SMILES CSc1ncc(C(=O)N2CCN(C)c3ccccc23)c(Oc2cc(Cl)ccc2Cl)n1
Show InChI InChI=1S/C21H18Cl2N4O2S/c1-26-9-10-27(17-6-4-3-5-16(17)26)20(28)14-12-24-21(30-2)25-19(14)29-18-11-13(22)7-8-15(18)23/h3-8,11-12H,9-10H2,1-2H3
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n/an/an/an/a 12n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50100566
PNG
(CHEMBL3321848)
Show SMILES CN(C(=O)C1(CC1)C(=O)N1CCCc2ccccc12)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C21H20Cl2N2O2/c1-24(18-13-15(22)8-9-16(18)23)19(26)21(10-11-21)20(27)25-12-4-6-14-5-2-3-7-17(14)25/h2-3,5,7-9,13H,4,6,10-12H2,1H3
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n/an/an/an/a>1.00E+3n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%