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Compile Data Set for Download or QSAR

Found 56 hits with Last Name = 'adorini' and Initial = 'l'   
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
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
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n/an/an/an/a 10n/an/an/an/a



BioXell

Curated by ChEMBL


Assay Description
Activation of VDR in human THP1 cells assessed as increase in 25-hydroxyvitamin D-24-hydroxylase mRNA expression by RT-PCR


J Med Chem 52: 2204-13 (2009)


Article DOI: 10.1021/jm801365a
BindingDB Entry DOI: 10.7270/Q2MS3SPR
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
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50257431
PNG
(1,25-dihydroxy-16-ene-20-cyclopropyl-vitamin D3 | ...)
Show SMILES CC(C)(O)CCCC1(CC1)C1=CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C28H42O3/c1-19-21(17-22(29)18-24(19)30)9-8-20-7-5-13-27(4)23(20)10-11-25(27)28(15-16-28)14-6-12-26(2,3)31/h8-9,11,22-24,29-31H,1,5-7,10,12-18H2,2-4H3/b20-8+,21-9-/t22-,23+,24+,27+/m1/s1
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n/an/an/an/a 0.680n/an/an/an/a



BioXell

Curated by ChEMBL


Assay Description
Activation of VDR in human THP1 cells assessed as increase in 25-hydroxyvitamin D-24-hydroxylase mRNA expression by RT-PCR


J Med Chem 52: 2204-13 (2009)


Article DOI: 10.1021/jm801365a
BindingDB Entry DOI: 10.7270/Q2MS3SPR
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50257431
PNG
(1,25-dihydroxy-16-ene-20-cyclopropyl-vitamin D3 | ...)
Show SMILES CC(C)(O)CCCC1(CC1)C1=CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C28H42O3/c1-19-21(17-22(29)18-24(19)30)9-8-20-7-5-13-27(4)23(20)10-11-25(27)28(15-16-28)14-6-12-26(2,3)31/h8-9,11,22-24,29-31H,1,5-7,10,12-18H2,2-4H3/b20-8+,21-9-/t22-,23+,24+,27+/m1/s1
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n/an/an/an/a 0.680n/an/an/an/a



BioXell

Curated by ChEMBL


Assay Description
Activation of VDR in human THP1 cells assessed as increase in cathelicidin antimicrobial peptide mRNA expression by RT-PCR


J Med Chem 52: 2204-13 (2009)


Article DOI: 10.1021/jm801365a
BindingDB Entry DOI: 10.7270/Q2MS3SPR
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50293274
PNG
(1alpha,25(OH)2-24-oxo-16-ene-20-cyclopropyl-vitami...)
Show SMILES CC(C)(O)C(=O)CCC1(CC1)C1=CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C28H40O4/c1-18-20(16-21(29)17-23(18)30)8-7-19-6-5-12-27(4)22(19)9-10-24(27)28(14-15-28)13-11-25(31)26(2,3)32/h7-8,10,21-23,29-30,32H,1,5-6,9,11-17H2,2-4H3/b19-7+,20-8-/t21-,22+,23+,27+/m1/s1
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n/an/an/an/a 0.690n/an/an/an/a



BioXell

Curated by ChEMBL


Assay Description
Activation of VDR in human THP1 cells assessed as increase in 25-hydroxyvitamin D-24-hydroxylase mRNA expression by RT-PCR


J Med Chem 52: 2204-13 (2009)


Article DOI: 10.1021/jm801365a
BindingDB Entry DOI: 10.7270/Q2MS3SPR
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50293274
PNG
(1alpha,25(OH)2-24-oxo-16-ene-20-cyclopropyl-vitami...)
Show SMILES CC(C)(O)C(=O)CCC1(CC1)C1=CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C28H40O4/c1-18-20(16-21(29)17-23(18)30)8-7-19-6-5-12-27(4)22(19)9-10-24(27)28(14-15-28)13-11-25(31)26(2,3)32/h7-8,10,21-23,29-30,32H,1,5-6,9,11-17H2,2-4H3/b19-7+,20-8-/t21-,22+,23+,27+/m1/s1
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n/an/an/an/a 0.690n/an/an/an/a



BioXell

Curated by ChEMBL


Assay Description
Activation of VDR in human THP1 cells assessed as increase in cathelicidin antimicrobial peptide mRNA expression by RT-PCR


J Med Chem 52: 2204-13 (2009)


Article DOI: 10.1021/jm801365a
BindingDB Entry DOI: 10.7270/Q2MS3SPR
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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n/an/an/an/a 2.10E+4n/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-fused FXR LBD assessed as coactivator interaction with receptor ligand binding domain by Alphascreen assay


Bioorg Med Chem 19: 2650-8 (2011)


Article DOI: 10.1016/j.bmc.2011.03.004
BindingDB Entry DOI: 10.7270/Q28W3DNP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 200n/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-fused FXR LBD assessed as coactivator interaction with receptor ligand binding domain by Alphascreen assay


Bioorg Med Chem 19: 2650-8 (2011)


Article DOI: 10.1016/j.bmc.2011.03.004
BindingDB Entry DOI: 10.7270/Q28W3DNP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50190597
PNG
(23-N-(carbocinnamyloxy)-3alpha,7alpha-dihydroxy-24...)
Show SMILES C[C@H](CCNC(=O)OC\C=C\c1ccccc1)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C33H49NO4/c1-22(15-18-34-31(37)38-19-7-10-23-8-5-4-6-9-23)26-11-12-27-30-28(14-17-33(26,27)3)32(2)16-13-25(35)20-24(32)21-29(30)36/h4-10,22,24-30,35-36H,11-21H2,1-3H3,(H,34,37)/b10-7+/t22-,24?,25-,26?,27?,28?,29-,30?,32+,33-/m1/s1
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n/an/an/an/a 900n/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-fused FXR LBD assessed as coactivator interaction with receptor ligand binding domain by Alphascreen assay


Bioorg Med Chem 19: 2650-8 (2011)


Article DOI: 10.1016/j.bmc.2011.03.004
BindingDB Entry DOI: 10.7270/Q28W3DNP
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50342396
PNG
(23-N-(carbocinnamyloxy)-3alpha,7alpha-dihydroxy-6a...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCNC(=O)OC\C=C\c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C35H53NO4/c1-5-26-30-22-25(37)15-18-35(30,4)29-16-19-34(3)27(13-14-28(34)31(29)32(26)38)23(2)17-20-36-33(39)40-21-9-12-24-10-7-6-8-11-24/h6-12,23,25-32,37-38H,5,13-22H2,1-4H3,(H,36,39)/b12-9+/t23-,25-,26-,27-,28+,29+,30+,31+,32-,34-,35-/m1/s1
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n/an/an/an/a 150n/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human GST-fused FXR LBD assessed as coactivator interaction with receptor ligand binding domain by Alphascreen assay


Bioorg Med Chem 19: 2650-8 (2011)


Article DOI: 10.1016/j.bmc.2011.03.004
BindingDB Entry DOI: 10.7270/Q28W3DNP
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(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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n/an/an/an/a 3.00E+4n/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in NCI-H716 cells assessed as intracellular cAMP level by TR-FRET assay


Bioorg Med Chem 19: 2650-8 (2011)


Article DOI: 10.1016/j.bmc.2011.03.004
BindingDB Entry DOI: 10.7270/Q28W3DNP
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 2.00E+4n/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in NCI-H716 cells assessed as intracellular cAMP level by TR-FRET assay


Bioorg Med Chem 19: 2650-8 (2011)


Article DOI: 10.1016/j.bmc.2011.03.004
BindingDB Entry DOI: 10.7270/Q28W3DNP
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50190597
PNG
(23-N-(carbocinnamyloxy)-3alpha,7alpha-dihydroxy-24...)
Show SMILES C[C@H](CCNC(=O)OC\C=C\c1ccccc1)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C33H49NO4/c1-22(15-18-34-31(37)38-19-7-10-23-8-5-4-6-9-23)26-11-12-27-30-28(14-17-33(26,27)3)32(2)16-13-25(35)20-24(32)21-29(30)36/h4-10,22,24-30,35-36H,11-21H2,1-3H3,(H,34,37)/b10-7+/t22-,24?,25-,26?,27?,28?,29-,30?,32+,33-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in NCI-H716 cells assessed as intracellular cAMP level by TR-FRET assay


Bioorg Med Chem 19: 2650-8 (2011)


Article DOI: 10.1016/j.bmc.2011.03.004
BindingDB Entry DOI: 10.7270/Q28W3DNP
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50342396
PNG
(23-N-(carbocinnamyloxy)-3alpha,7alpha-dihydroxy-6a...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCNC(=O)OC\C=C\c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C35H53NO4/c1-5-26-30-22-25(37)15-18-35(30,4)29-16-19-34(3)27(13-14-28(34)31(29)32(26)38)23(2)17-20-36-33(39)40-21-9-12-24-10-7-6-8-11-24/h6-12,23,25-32,37-38H,5,13-22H2,1-4H3,(H,36,39)/b12-9+/t23-,25-,26-,27-,28+,29+,30+,31+,32-,34-,35-/m1/s1
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n/an/an/an/a 5.50E+4n/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in NCI-H716 cells assessed as intracellular cAMP level by TR-FRET assay


Bioorg Med Chem 19: 2650-8 (2011)


Article DOI: 10.1016/j.bmc.2011.03.004
BindingDB Entry DOI: 10.7270/Q28W3DNP
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50388772
PNG
(CHEMBL2062554)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]([C@H](C)CCC([O-])=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O5/c1-5-16-18-12-15(27)8-10-25(18,3)17-9-11-26(4)19(22(17)24(16)31)13-20(28)23(26)14(2)6-7-21(29)30/h14-20,22-24,27-28,31H,5-13H2,1-4H3,(H,29,30)/p-1/t14-,15-,16-,17+,18+,19+,20+,22-,23+,24-,25-,26+/m1/s1
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n/an/an/an/a 650n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50388772
PNG
(CHEMBL2062554)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]([C@H](C)CCC([O-])=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O5/c1-5-16-18-12-15(27)8-10-25(18,3)17-9-11-26(4)19(22(17)24(16)31)13-20(28)23(26)14(2)6-7-21(29)30/h14-20,22-24,27-28,31H,5-13H2,1-4H3,(H,29,30)/p-1/t14-,15-,16-,17+,18+,19+,20+,22-,23+,24-,25-,26+/m1/s1
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n/an/an/an/a 1.15E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50388773
PNG
(CHEMBL2062553)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@H]([C@H](C)CCC([O-])=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O5/c1-5-16-18-12-15(27)8-10-25(18,3)17-9-11-26(4)19(22(17)24(16)31)13-20(28)23(26)14(2)6-7-21(29)30/h14-20,22-24,27-28,31H,5-13H2,1-4H3,(H,29,30)/p-1/t14-,15-,16-,17+,18+,19+,20-,22-,23+,24-,25-,26+/m1/s1
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n/an/an/an/a 2.20E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50388774
PNG
(CHEMBL2062552)
Show SMILES C[C@H](CCC([O-])=O)[C@H]1[C@@H](O)C[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/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16+,17+,18-,19+,21-,22+,23+,24+/m1/s1
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n/an/an/an/a 5.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50388775
PNG
(CHEMBL2062551)
Show SMILES C[C@H](CCC([O-])=O)[C@H]1[C@H](O)C[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/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16+,17+,18-,19-,21-,22+,23+,24+/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(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>1.00E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
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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n/an/an/an/a 1.30E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50388773
PNG
(CHEMBL2062553)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@H]([C@H](C)CCC([O-])=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O5/c1-5-16-18-12-15(27)8-10-25(18,3)17-9-11-26(4)19(22(17)24(16)31)13-20(28)23(26)14(2)6-7-21(29)30/h14-20,22-24,27-28,31H,5-13H2,1-4H3,(H,29,30)/p-1/t14-,15-,16-,17+,18+,19+,20-,22-,23+,24-,25-,26+/m1/s1
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n/an/an/an/a 8.70E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50388774
PNG
(CHEMBL2062552)
Show SMILES C[C@H](CCC([O-])=O)[C@H]1[C@@H](O)C[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/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16+,17+,18-,19+,21-,22+,23+,24+/m1/s1
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n/an/an/an/a 2.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50388775
PNG
(CHEMBL2062551)
Show SMILES C[C@H](CCC([O-])=O)[C@H]1[C@H](O)C[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/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16+,17+,18-,19-,21-,22+,23+,24+/m1/s1
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n/an/an/an/a 1.60E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
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 820n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(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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n/an/an/an/a 6.70E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM21680
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
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]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
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n/an/an/an/a 1.36E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50236238
PNG
((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
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]3CC[C@]12C
Show InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
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n/an/an/an/a 5.00E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM21680
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
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]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at GST-tagged FXR-LBD using biotinylated-SRC-1 peptide as substrate preincubated with compound for 30 mins measured after 4 hrs


ACS Med Chem Lett 3: 273-277 (2012)


Article DOI: 10.1021/ml200256d
BindingDB Entry DOI: 10.7270/Q27D2W7K
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))
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))
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))
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))
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))
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))
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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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))
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))
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))
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))
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
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))
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))
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))
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))
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
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