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PubMed code 21890356

Compile data set for download or QSAR
Found 30 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))
BDBM50355020
PNG
(CHEMBL1835046)
Show SMILES CC(C)c1onc(c1COc1ccc(Sc2cccc3sc(cc23)C(O)=O)cc1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H21Cl2NO4S2/c1-15(2)27-19(26(31-35-27)25-20(29)5-3-6-21(25)30)14-34-16-9-11-17(12-10-16)36-22-7-4-8-23-18(22)13-24(37-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
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n/an/an/an/a 190n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21724
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1...)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
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n/an/an/an/a 65n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355023
PNG
(CHEMBL1835049)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2[nH]c(cc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(31-23)28(33)34/h3-13,15,31H,14H2,1-2H3,(H,33,34)
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n/an/an/an/a 88n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355015
PNG
(CHEMBL1834967)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2C(CCCc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H27Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h4,7-15,17,23H,3,5-6,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 750n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355018
PNG
(CHEMBL1835045)
Show SMILES CC(C)c1onc(c1COc1ccc(Cn2ccc3ccc(cc23)C(O)=O)cc1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H24Cl2N2O4/c1-17(2)28-22(27(32-37-28)26-23(30)4-3-5-24(26)31)16-36-21-10-6-18(7-11-21)15-33-13-12-19-8-9-20(29(34)35)14-25(19)33/h3-14,17H,15-16H2,1-2H3,(H,34,35)
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n/an/an/an/a 500n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355023
PNG
(CHEMBL1835049)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2[nH]c(cc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(31-23)28(33)34/h3-13,15,31H,14H2,1-2H3,(H,33,34)
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n/an/an/an/a 110n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355024
PNG
(CHEMBL1835050)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2sc(cc2n1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H20Cl2N2O4S/c1-14(2)26-17(25(31-35-26)24-18(28)4-3-5-19(24)29)13-34-16-8-6-15(7-9-16)20-10-11-22-21(30-20)12-23(36-22)27(32)33/h3-12,14H,13H2,1-2H3,(H,32,33)
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n/an/an/an/a 1.70E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355016
PNG
(CHEMBL1834968)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(csc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-22(29)4-3-5-23(25)30)13-34-18-9-6-16(7-10-18)17-8-11-19-21(28(32)33)14-36-24(19)12-17/h3-12,14-15H,13H2,1-2H3,(H,32,33)
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n/an/an/an/a 24n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355022
PNG
(CHEMBL1833985)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cc([nH]c2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-10-8-16(9-11-19)17-6-7-18-13-24(28(33)34)31-23(18)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34)
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n/an/an/an/a 140n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355017
PNG
(CHEMBL1835044)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(c[nH]c2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-21(26(32-36-27)25-22(29)4-3-5-23(25)30)14-35-18-9-6-16(7-10-18)17-8-11-19-20(28(33)34)13-31-24(19)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34)
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n/an/an/an/a 20n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355019
PNG
(CHEMBL1835047)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2sc(cc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)4-3-5-22(25)30)14-34-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(36-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
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n/an/an/an/a 250n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355021
PNG
(CHEMBL1835048)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2oc(cc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H21Cl2NO5/c1-15(2)27-20(26(31-36-27)25-21(29)4-3-5-22(25)30)14-34-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(35-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
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n/an/an/an/a 51n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355017
PNG
(CHEMBL1835044)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(c[nH]c2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-21(26(32-36-27)25-22(29)4-3-5-23(25)30)14-35-18-9-6-16(7-10-18)17-8-11-19-20(28(33)34)13-31-24(19)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34)
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n/an/an/an/a 31n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355015
PNG
(CHEMBL1834967)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2C(CCCc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H27Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h4,7-15,17,23H,3,5-6,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 550n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355018
PNG
(CHEMBL1835045)
Show SMILES CC(C)c1onc(c1COc1ccc(Cn2ccc3ccc(cc23)C(O)=O)cc1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H24Cl2N2O4/c1-17(2)28-22(27(32-37-28)26-23(30)4-3-5-24(26)31)16-36-21-10-6-18(7-11-21)15-33-13-12-19-8-9-20(29(34)35)14-25(19)33/h3-14,17H,15-16H2,1-2H3,(H,34,35)
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n/an/an/an/a 1.00E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355025
PNG
(CHEMBL1835051)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2CC(Cc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H25Cl2NO4/c1-16(2)28-23(27(32-36-28)26-24(30)4-3-5-25(26)31)15-35-22-10-8-17(9-11-22)18-6-7-19-13-21(29(33)34)14-20(19)12-18/h3-12,16,21H,13-15H2,1-2H3,(H,33,34)
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n/an/an/an/a 750n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336641
PNG
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)
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n/an/an/an/a 50n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355025
PNG
(CHEMBL1835051)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2CC(Cc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H25Cl2NO4/c1-16(2)28-23(27(32-36-28)26-24(30)4-3-5-25(26)31)15-35-22-10-8-17(9-11-22)18-6-7-19-13-21(29(33)34)14-20(19)12-18/h3-12,16,21H,13-15H2,1-2H3,(H,33,34)
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n/an/an/an/a 490n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM30329
PNG
(Naphthoic acid-based analog, 1b)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(cccc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 87n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM30329
PNG
(Naphthoic acid-based analog, 1b)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(cccc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 68n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355021
PNG
(CHEMBL1835048)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2oc(cc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H21Cl2NO5/c1-15(2)27-20(26(31-36-27)25-21(29)4-3-5-22(25)30)14-34-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(35-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
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n/an/an/an/a 130n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355014
PNG
(CHEMBL1834966)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2c(cccc2[nH]1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H21Cl2N3O4/c1-14(2)25-18(24(32-36-25)22-19(28)6-4-7-20(22)29)13-35-16-11-9-15(10-12-16)26-30-21-8-3-5-17(27(33)34)23(21)31-26/h3-12,14H,13H2,1-2H3,(H,30,31)(H,33,34)
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n/an/an/an/a 1.20E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355016
PNG
(CHEMBL1834968)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(csc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-22(29)4-3-5-23(25)30)13-34-18-9-6-16(7-10-18)17-8-11-19-21(28(32)33)14-36-24(19)12-17/h3-12,14-15H,13H2,1-2H3,(H,32,33)
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n/an/an/an/a 21n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355024
PNG
(CHEMBL1835050)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2sc(cc2n1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H20Cl2N2O4S/c1-14(2)26-17(25(31-35-26)24-18(28)4-3-5-19(24)29)13-34-16-8-6-15(7-9-16)20-10-11-22-21(30-20)12-23(36-22)27(32)33/h3-12,14H,13H2,1-2H3,(H,32,33)
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n/an/an/an/a 670n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355014
PNG
(CHEMBL1834966)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2c(cccc2[nH]1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H21Cl2N3O4/c1-14(2)25-18(24(32-36-25)22-19(28)6-4-7-20(22)29)13-35-16-11-9-15(10-12-16)26-30-21-8-3-5-17(27(33)34)23(21)31-26/h3-12,14H,13H2,1-2H3,(H,30,31)(H,33,34)
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n/an/an/an/a 1.30E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355020
PNG
(CHEMBL1835046)
Show SMILES CC(C)c1onc(c1COc1ccc(Sc2cccc3sc(cc23)C(O)=O)cc1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H21Cl2NO4S2/c1-15(2)27-19(26(31-35-27)25-20(29)5-3-6-21(25)30)14-34-16-9-11-17(12-10-16)36-22-7-4-8-23-18(22)13-24(37-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
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n/an/an/an/a 990n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355019
PNG
(CHEMBL1835047)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2sc(cc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)4-3-5-22(25)30)14-34-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(36-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
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n/an/an/an/a 530n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21724
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1...)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
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n/an/an/an/a 59n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336641
PNG
(6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4...)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)
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n/an/an/an/a 120n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355022
PNG
(CHEMBL1833985)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2cc([nH]c2c1)C(O)=O)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-10-8-16(9-11-19)17-6-7-18-13-24(28(33)34)31-23(18)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34)
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n/an/an/an/a 210n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Bioorg Med Chem Lett 21: 6154-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.034
BindingDB Entry DOI: 10.7270/Q2SB4640
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%