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PubMed code 16821780

Compile data set for download or QSAR
Found 12 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


(Homo sapiens (Human))		BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
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 98n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay

J Med Chem 49: 4208-15 (2006)


Article DOI: 10.1021/jm060294k
BindingDB Entry DOI: 10.7270/Q23779H2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))		BDBM50190590
PNG
(23-N-(carbocyclohexyloxy)-3alpha,7alpha-dihydroxy-...)
Show SMILES [H][C@@]12CCC([C@H](C)CCNC(=O)OC3CCCCC3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C
Show InChI InChI=1S/C30H51NO4/c1-19(13-16-31-28(34)35-22-7-5-4-6-8-22)23-9-10-24-27-25(12-15-30(23,24)3)29(2)14-11-21(32)17-20(29)18-26(27)33/h19-27,32-33H,4-18H2,1-3H3,(H,31,34)/t19-,20?,21-,23?,24+,25+,26-,27+,29+,30-/m1/s1
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n/an/an/an/a 1.14E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay

J Med Chem 49: 4208-15 (2006)


Article DOI: 10.1021/jm060294k
BindingDB Entry DOI: 10.7270/Q23779H2
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50190596
PNG
(23-N-(carbothiophene-2'-methyloxy)-3alpha,7alpha-d...)
Show SMILES [H][C@@]12CCC([C@H](C)CCNC(=O)OCc3cccs3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C
Show InChI InChI=1S/C29H45NO4S/c1-18(10-13-30-27(33)34-17-21-5-4-14-35-21)22-6-7-23-26-24(9-12-29(22,23)3)28(2)11-8-20(31)15-19(28)16-25(26)32/h4-5,14,18-20,22-26,31-32H,6-13,15-17H2,1-3H3,(H,30,33)/t18-,19?,20-,22?,23+,24+,25-,26+,28+,29-/m1/s1
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n/an/an/an/a 410n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay

J Med Chem 49: 4208-15 (2006)


Article DOI: 10.1021/jm060294k
BindingDB Entry DOI: 10.7270/Q23779H2
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50190591
PNG
(23-N-(carboisopropyloxy)-3alpha,7alpha-dihydroxy-2...)
Show SMILES [H][C@@]12CCC([C@H](C)CCNC(=O)OC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C
Show InChI InChI=1S/C27H47NO4/c1-16(2)32-25(31)28-13-10-17(3)20-6-7-21-24-22(9-12-27(20,21)5)26(4)11-8-19(29)14-18(26)15-23(24)30/h16-24,29-30H,6-15H2,1-5H3,(H,28,31)/t17-,18?,19-,20?,21+,22+,23-,24+,26+,27-/m1/s1
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n/an/an/an/a 2.50E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay

J Med Chem 49: 4208-15 (2006)


Article DOI: 10.1021/jm060294k
BindingDB Entry DOI: 10.7270/Q23779H2
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50190593
PNG
(23-N-(carbobenzyloxy)-3alpha,7alpha-dihydroxy-24-n...)
Show SMILES [H][C@@]12CCC([C@H](C)CCNC(=O)OCc3ccccc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C
Show InChI InChI=1S/C31H47NO4/c1-20(13-16-32-29(35)36-19-21-7-5-4-6-8-21)24-9-10-25-28-26(12-15-31(24,25)3)30(2)14-11-23(33)17-22(30)18-27(28)34/h4-8,20,22-28,33-34H,9-19H2,1-3H3,(H,32,35)/t20-,22?,23-,24?,25+,26+,27-,28+,30+,31-/m1/s1
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n/an/an/an/a 790n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay

J Med Chem 49: 4208-15 (2006)


Article DOI: 10.1021/jm060294k
BindingDB Entry DOI: 10.7270/Q23779H2
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50190595
PNG
(23-N-(carbo-p-carboxybenzyloxy)-3alpha,7alpha-dihy...)
Show SMILES [H][C@@]12CCC([C@H](C)CCNC(=O)OCc3ccc(cc3)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C
Show InChI InChI=1S/C32H47NO6/c1-19(12-15-33-30(38)39-18-20-4-6-21(7-5-20)29(36)37)24-8-9-25-28-26(11-14-32(24,25)3)31(2)13-10-23(34)16-22(31)17-27(28)35/h4-7,19,22-28,34-35H,8-18H2,1-3H3,(H,33,38)(H,36,37)/t19-,22?,23-,24?,25+,26+,27-,28+,31+,32-/m1/s1
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n/an/an/an/a 7.11E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay

J Med Chem 49: 4208-15 (2006)


Article DOI: 10.1021/jm060294k
BindingDB Entry DOI: 10.7270/Q23779H2
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50002612
PNG
(CHEMBL3138403)
Show SMILES [H][C@@]12CCC([C@H](C)CCNC(=O)OCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C
Show InChI InChI=1S/C26H45NO4/c1-5-31-24(30)27-13-10-16(2)19-6-7-20-23-21(9-12-26(19,20)4)25(3)11-8-18(28)14-17(25)15-22(23)29/h16-23,28-29H,5-15H2,1-4H3,(H,27,30)/t16-,17?,18-,19?,20+,21+,22-,23+,25+,26-/m1/s1
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n/an/an/an/a 2.72E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay

J Med Chem 49: 4208-15 (2006)


Article DOI: 10.1021/jm060294k
BindingDB Entry DOI: 10.7270/Q23779H2
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50002614
PNG
(CHEMBL3138092)
Show SMILES [H][C@@]12CCC([C@H](C)CCNC(=O)OC\C=C\c3ccccc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[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 590n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay

J Med Chem 49: 4208-15 (2006)


Article DOI: 10.1021/jm060294k
BindingDB Entry DOI: 10.7270/Q23779H2
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50002611
PNG
(CHEMBL3138044)
Show SMILES [H][C@@]12CCC([C@H](C)CCN)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C
Show InChI InChI=1S/C23H41NO2/c1-14(8-11-24)17-4-5-18-21-19(7-10-23(17,18)3)22(2)9-6-16(25)12-15(22)13-20(21)26/h14-21,25-26H,4-13,24H2,1-3H3/t14-,15?,16-,17?,18+,19+,20-,21+,22+,23-/m1/s1
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n/an/an/an/a 9.68E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay

J Med Chem 49: 4208-15 (2006)


Article DOI: 10.1021/jm060294k
BindingDB Entry DOI: 10.7270/Q23779H2
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM21674
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
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 8.66E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay

J Med Chem 49: 4208-15 (2006)


Article DOI: 10.1021/jm060294k
BindingDB Entry DOI: 10.7270/Q23779H2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))		BDBM50190592
PNG
(23-N-(carbo-p-methoxybenzyloxy)-3alpha,7alpha-dihy...)
Show SMILES [H][C@@]12CCC([C@H](C)CCNC(=O)OCc3ccc(OC)cc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C
Show InChI InChI=1S/C32H49NO5/c1-20(13-16-33-30(36)38-19-21-5-7-24(37-4)8-6-21)25-9-10-26-29-27(12-15-32(25,26)3)31(2)14-11-23(34)17-22(31)18-28(29)35/h5-8,20,22-23,25-29,34-35H,9-19H2,1-4H3,(H,33,36)/t20-,22?,23-,25?,26+,27+,28-,29+,31+,32-/m1/s1
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n/an/an/an/a 1.48E+3n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay

J Med Chem 49: 4208-15 (2006)


Article DOI: 10.1021/jm060294k
BindingDB Entry DOI: 10.7270/Q23779H2
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50190594
PNG
(23-N-(carbo-2'-adamantyloxy)-3alpha,7alpha-dihydro...)
Show SMILES [H][C@@]12CCC([C@H](C)CCNC(=O)OC3C4CC5CC(C4)CC3C5)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C |wU:23.27,40.47,29.34,wD:36.41,31.36,5.5,27.31,1.0,TLB:12:13:15:19.17.18,THB:17:16:13:19.18.20,17:18:15.16.22:13,20:18:15:22.21.13,20:21:15:19.17.18,(25.34,-16.63,;25.35,-15.09,;26.82,-15.58,;27.74,-14.34,;26.84,-13.07,;27.33,-11.61,;26.32,-10.46,;28.84,-11.31,;29.86,-12.46,;31.37,-12.16,;32.39,-13.31,;31.9,-14.77,;33.9,-13,;34.92,-14.16,;34.55,-15.6,;33.07,-16.53,;34.62,-16.51,;35.85,-17.4,;37.15,-16.43,;35.71,-16.41,;37.55,-14.95,;36.34,-14.04,;35.02,-14.97,;25.36,-13.54,;25.36,-11.99,;24.02,-12.76,;22.68,-13.53,;22.68,-15.07,;22.67,-16.6,;24.02,-15.85,;23.99,-14.3,;24,-17.39,;25.33,-18.17,;22.66,-18.15,;21.34,-17.38,;20,-18.13,;18.68,-17.36,;17.34,-18.12,;18.69,-15.82,;20.03,-15.05,;21.35,-15.84,;21.35,-14.3,)|
Show InChI InChI=1S/C34H55NO4/c1-19(8-11-35-32(38)39-31-22-13-20-12-21(15-22)16-23(31)14-20)26-4-5-27-30-28(7-10-34(26,27)3)33(2)9-6-25(36)17-24(33)18-29(30)37/h19-31,36-37H,4-18H2,1-3H3,(H,35,38)/t19-,20?,21?,22?,23?,24?,25-,26?,27+,28+,29-,30+,31?,33+,34-/m1/s1
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n/an/an/an/a 600n/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay

J Med Chem 49: 4208-15 (2006)


Article DOI: 10.1021/jm060294k
BindingDB Entry DOI: 10.7270/Q23779H2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%