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PubMed code 22564381

Compile data set for download or QSAR
Found 27 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
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385207
PNG
(CHEMBL2037328)
Show SMILES CCCc1ccccc1-n1nc(C)c2[C@H](S[C@@H](C)C(=O)Nc12)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C29H29N3O2S/c1-4-10-21-11-8-9-14-25(21)32-28-26(19(2)31-32)27(35-20(3)29(33)30-28)22-15-17-24(18-16-22)34-23-12-6-5-7-13-23/h5-9,11-18,20,27H,4,10H2,1-3H3,(H,30,33)/t20-,27+/m0/s1
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PubMed
n/an/an/an/a 1.10E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385210
PNG
(CHEMBL2037324)
Show SMILES COc1cc(ccc1Oc1ccccc1)[C@H]1S[C@@H](C)C(=O)Nc2c1c(C)nn2-c1ccccc1C
Show InChI InChI=1S/C28H27N3O3S/c1-17-10-8-9-13-22(17)31-27-25(18(2)30-31)26(35-19(3)28(32)29-27)20-14-15-23(24(16-20)33-4)34-21-11-6-5-7-12-21/h5-16,19,26H,1-4H3,(H,29,32)/t19-,26+/m0/s1
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n/an/an/an/a 1.90E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385214
PNG
(CHEMBL2037313)
Show SMILES C[C@@H]1S[C@@H](c2c(C)nn(c2NC1=O)-c1ccccc1C)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H25N3O2S/c1-17-9-7-8-12-23(17)30-26-24(18(2)29-30)25(33-19(3)27(31)28-26)20-13-15-22(16-14-20)32-21-10-5-4-6-11-21/h4-16,19,25H,1-3H3,(H,28,31)/t19-,25+/m0/s1
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n/an/an/an/a 1.30E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385204
PNG
(CHEMBL2037331)
Show SMILES CC1SC(c2c(C)nn(c2NC1=O)-c1ccccc1F)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H22FN3O2S/c1-16-23-24(18-12-14-20(15-13-18)32-19-8-4-3-5-9-19)33-17(2)26(31)28-25(23)30(29-16)22-11-7-6-10-21(22)27/h3-15,17,24H,1-2H3,(H,28,31)
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n/an/an/an/a 3.90E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385213
PNG
(CHEMBL2037314)
Show SMILES COc1ccccc1Oc1ccc(cc1)[C@H]1S[C@@H](C)C(=O)Nc2c1c(C)nn2-c1ccccc1C
Show InChI InChI=1S/C28H27N3O3S/c1-17-9-5-6-10-22(17)31-27-25(18(2)30-31)26(35-19(3)28(32)29-27)20-13-15-21(16-14-20)34-24-12-8-7-11-23(24)33-4/h5-16,19,26H,1-4H3,(H,29,32)/t19-,26+/m0/s1
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n/an/an/an/a 1.70E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385218
PNG
(CHEMBL2037311)
Show SMILES C[C@@H]1S[C@@H](c2c(C)nn(c2NC1=O)-c1ccccc1C)c1ccc(cc1)-c1ccsc1
Show InChI InChI=1S/C25H23N3OS2/c1-15-6-4-5-7-21(15)28-24-22(16(2)27-28)23(31-17(3)25(29)26-24)19-10-8-18(9-11-19)20-12-13-30-14-20/h4-14,17,23H,1-3H3,(H,26,29)/t17-,23+/m0/s1
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n/an/an/an/a 1.40E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385219
PNG
(CHEMBL2037310)
Show SMILES C[C@@H]1S[C@@H](c2c(C)nn(c2NC1=O)-c1ccccc1C)c1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C25H23N3OS2/c1-15-7-4-5-8-20(15)28-24-22(16(2)27-28)23(31-17(3)25(29)26-24)19-12-10-18(11-13-19)21-9-6-14-30-21/h4-14,17,23H,1-3H3,(H,26,29)/t17-,23+/m0/s1
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n/an/an/an/a 2.60E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385225
PNG
(CHEMBL2037185)
Show SMILES COc1ccc(C2SC(C)C(=O)Nc3c2c(C)nn3-c2ccccc2C)c(OC)c1
Show InChI InChI=1S/C23H25N3O3S/c1-13-8-6-7-9-18(13)26-22-20(14(2)25-26)21(30-15(3)23(27)24-22)17-11-10-16(28-4)12-19(17)29-5/h6-12,15,21H,1-5H3,(H,24,27)
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n/an/an/an/a 1.05E+4n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385205
PNG
(CHEMBL2037330)
Show SMILES CC1SC(c2c(C)nn(c2NC1=O)-c1ccccc1C(F)(F)F)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H22F3N3O2S/c1-16-23-24(18-12-14-20(15-13-18)35-19-8-4-3-5-9-19)36-17(2)26(34)31-25(23)33(32-16)22-11-7-6-10-21(22)27(28,29)30/h3-15,17,24H,1-2H3,(H,31,34)
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n/an/an/an/a 2.00E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385211
PNG
(CHEMBL2037316)
Show SMILES COc1ccc(Oc2ccc(cc2)[C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2C)cc1
Show InChI InChI=1S/C28H27N3O3S/c1-17-7-5-6-8-24(17)31-27-25(18(2)30-31)26(35-19(3)28(32)29-27)20-9-11-22(12-10-20)34-23-15-13-21(33-4)14-16-23/h5-16,19,26H,1-4H3,(H,29,32)/t19-,26+/m0/s1
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n/an/an/an/a 2.20E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385221
PNG
(CHEMBL2037189)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)[C@H]1S[C@@H](C)C(=O)Nc2c1c(C)nn2-c1ccccc1C
Show InChI InChI=1S/C28H27N3O2S/c1-17-7-5-6-8-24(17)31-27-25(18(2)30-31)26(34-19(3)28(32)29-27)22-11-9-20(10-12-22)21-13-15-23(33-4)16-14-21/h5-16,19,26H,1-4H3,(H,29,32)/t19-,26+/m0/s1
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n/an/an/an/a 1.20E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385222
PNG
(CHEMBL2037188)
Show SMILES COc1cccc(c1)-c1ccc(cc1)[C@H]1S[C@@H](C)C(=O)Nc2c1c(C)nn2-c1ccccc1C
Show InChI InChI=1S/C28H27N3O2S/c1-17-8-5-6-11-24(17)31-27-25(18(2)30-31)26(34-19(3)28(32)29-27)21-14-12-20(13-15-21)22-9-7-10-23(16-22)33-4/h5-16,19,26H,1-4H3,(H,29,32)/t19-,26+/m0/s1
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n/an/an/an/a 1.80E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385200
PNG
(CHEMBL2037335)
Show SMILES COc1ccccc1-n1nc(C)c2[C@H](S[C@@H](C)C(=O)Nc12)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H25N3O3S/c1-17-24-25(19-13-15-21(16-14-19)33-20-9-5-4-6-10-20)34-18(2)27(31)28-26(24)30(29-17)22-11-7-8-12-23(22)32-3/h4-16,18,25H,1-3H3,(H,28,31)/t18-,25+/m0/s1
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n/an/an/an/a 3.30E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385202
PNG
(CHEMBL2037333)
Show SMILES CC1SC(c2c(C)nn(c2NC1=O)-c1ccccc1Br)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H22BrN3O2S/c1-16-23-24(18-12-14-20(15-13-18)32-19-8-4-3-5-9-19)33-17(2)26(31)28-25(23)30(29-16)22-11-7-6-10-21(22)27/h3-15,17,24H,1-2H3,(H,28,31)
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n/an/an/an/a 1.80E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385203
PNG
(CHEMBL2037332)
Show SMILES CC1SC(c2c(C)nn(c2NC1=O)-c1ccccc1Cl)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H22ClN3O2S/c1-16-23-24(18-12-14-20(15-13-18)32-19-8-4-3-5-9-19)33-17(2)26(31)28-25(23)30(29-16)22-11-7-6-10-21(22)27/h3-15,17,24H,1-2H3,(H,28,31)
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n/an/an/an/a 2.70E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385206
PNG
(CHEMBL2037329)
Show SMILES CC(C)c1ccccc1-n1nc(C)c2[C@H](S[C@@H](C)C(=O)Nc12)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C29H29N3O2S/c1-18(2)24-12-8-9-13-25(24)32-28-26(19(3)31-32)27(35-20(4)29(33)30-28)21-14-16-23(17-15-21)34-22-10-6-5-7-11-22/h5-18,20,27H,1-4H3,(H,30,33)/t20-,27+/m0/s1
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n/an/an/an/a 1.90E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385215
PNG
(CHEMBL2037312)
Show SMILES C[C@@H]1S[C@@H](c2c(C)nn(c2NC1=O)-c1ccccc1C)c1ccc(cc1)-c1cc2ccccc2o1
Show InChI InChI=1S/C29H25N3O2S/c1-17-8-4-6-10-23(17)32-28-26(18(2)31-32)27(35-19(3)29(33)30-28)21-14-12-20(13-15-21)25-16-22-9-5-7-11-24(22)34-25/h4-16,19,27H,1-3H3,(H,30,33)/t19-,27+/m0/s1
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n/an/an/an/a 1.50E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385216
PNG
(CHEMBL2037306)
Show SMILES C[C@@H]1S[C@@H](c2c(C)nn(c2NC1=O)-c1ccccc1C)c1ccc(cc1)-c1ccoc1
Show InChI InChI=1S/C25H23N3O2S/c1-15-6-4-5-7-21(15)28-24-22(16(2)27-28)23(31-17(3)25(29)26-24)19-10-8-18(9-11-19)20-12-13-30-14-20/h4-14,17,23H,1-3H3,(H,26,29)/t17-,23+/m0/s1
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n/an/an/an/a 3.50E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385217
PNG
(CHEMBL2037305)
Show SMILES C[C@@H]1S[C@@H](c2c(C)nn(c2NC1=O)-c1ccccc1C)c1ccc(cc1)-c1ccco1
Show InChI InChI=1S/C25H23N3O2S/c1-15-7-4-5-8-20(15)28-24-22(16(2)27-28)23(31-17(3)25(29)26-24)19-12-10-18(11-13-19)21-9-6-14-30-21/h4-14,17,23H,1-3H3,(H,26,29)/t17-,23+/m0/s1
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n/an/an/an/a 3.60E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385223
PNG
(CHEMBL2037187)
Show SMILES COc1ccccc1-c1ccc(cc1)[C@H]1S[C@@H](C)C(=O)Nc2c1c(C)nn2-c1ccccc1C
Show InChI InChI=1S/C28H27N3O2S/c1-17-9-5-7-11-23(17)31-27-25(18(2)30-31)26(34-19(3)28(32)29-27)21-15-13-20(14-16-21)22-10-6-8-12-24(22)33-4/h5-16,19,26H,1-4H3,(H,29,32)/t19-,26+/m0/s1
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n/an/an/an/a 1.10E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385224
PNG
(CHEMBL2037186)
Show SMILES C[C@@H]1S[C@@H](c2c(C)nn(c2NC1=O)-c1ccccc1C)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H25N3OS/c1-17-9-7-8-12-23(17)30-26-24(18(2)29-30)25(32-19(3)27(31)28-26)22-15-13-21(14-16-22)20-10-5-4-6-11-20/h4-16,19,25H,1-3H3,(H,28,31)/t19-,25+/m0/s1
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n/an/an/an/a 990n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385226
PNG
(CHEMBL2037326)
Show SMILES C[C@@H]1S[C@@H](c2c(C)nn(c2NC1=O)-c1ccc(C)cc1)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H25N3O2S/c1-17-9-13-21(14-10-17)30-26-24(18(2)29-30)25(33-19(3)27(31)28-26)20-11-15-23(16-12-20)32-22-7-5-4-6-8-22/h4-16,19,25H,1-3H3,(H,28,31)/t19-,25+/m0/s1
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n/an/an/an/a 3.40E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385208
PNG
(CHEMBL2037327)
Show SMILES CCc1ccccc1-n1nc(C)c2[C@H](S[C@@H](C)C(=O)Nc12)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C28H27N3O2S/c1-4-20-10-8-9-13-24(20)31-27-25(18(2)30-31)26(34-19(3)28(32)29-27)21-14-16-23(17-15-21)33-22-11-6-5-7-12-22/h5-17,19,26H,4H2,1-3H3,(H,29,32)/t19-,26+/m0/s1
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n/an/an/an/a 1.10E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385209
PNG
(CHEMBL2037325)
Show SMILES C[C@@H]1S[C@@H](c2c(C)nn(c2NC1=O)-c1cccc(C)c1)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H25N3O2S/c1-17-8-7-9-21(16-17)30-26-24(18(2)29-30)25(33-19(3)27(31)28-26)20-12-14-23(15-13-20)32-22-10-5-4-6-11-22/h4-16,19,25H,1-3H3,(H,28,31)/t19-,25+/m0/s1
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n/an/an/an/a 2.40E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385220
PNG
(CHEMBL2037190)
Show SMILES CCOc1cccc(c1)-c1ccc(cc1)[C@H]1S[C@@H](C)C(=O)Nc2c1c(C)nn2-c1ccccc1C
Show InChI InChI=1S/C29H29N3O2S/c1-5-34-24-11-8-10-23(17-24)21-13-15-22(16-14-21)27-26-19(3)31-32(25-12-7-6-9-18(25)2)28(26)30-29(33)20(4)35-27/h6-17,20,27H,5H2,1-4H3,(H,30,33)/t20-,27+/m0/s1
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n/an/an/an/a 3.50E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385201
PNG
(CHEMBL2037334)
Show SMILES CC1SC(c2c(C)nn(c2NC1=O)-c1ccccc1I)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H22IN3O2S/c1-16-23-24(18-12-14-20(15-13-18)32-19-8-4-3-5-9-19)33-17(2)26(31)28-25(23)30(29-16)22-11-7-6-10-21(22)27/h3-15,17,24H,1-2H3,(H,28,31)
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n/an/an/an/a 1.30E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50385212
PNG
(CHEMBL2037315)
Show SMILES COc1cccc(Oc2ccc(cc2)[C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2C)c1
Show InChI InChI=1S/C28H27N3O3S/c1-17-8-5-6-11-24(17)31-27-25(18(2)30-31)26(35-19(3)28(32)29-27)20-12-14-21(15-13-20)34-23-10-7-9-22(16-23)33-4/h5-16,19,26H,1-4H3,(H,29,32)/t19-,26+/m0/s1
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n/an/an/an/a 1.70E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-tagged FXR ligand binding domain assessed as recruitment of Src-1 peptide after 30 mins by AlphaScreen assay


Bioorg Med Chem 20: 3429-45 (2012)


Article DOI: 10.1016/j.bmc.2012.04.021
BindingDB Entry DOI: 10.7270/Q2GX4CMD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%