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PubMed code 10956205

Compile data set for download or QSAR
Found 11 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))		BDBM50090940
PNG
(3-(2-{4-[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol...)
Show SMILES Cc1onc(c1COc1cc(C)c(\C=C\c2cccc(c2)C(O)=O)c(C)c1)-c1c(Cl)cccc1Cl |(23.6,-3.46,;24.75,-4.49,;26.25,-4.16,;27.04,-5.48,;26,-6.65,;24.61,-6.02,;23.28,-6.79,;21.94,-6.02,;20.62,-6.81,;19.25,-6.04,;17.93,-6.82,;16.6,-6.05,;17.94,-8.35,;16.62,-9.12,;15.28,-8.35,;13.95,-9.14,;13.95,-10.69,;12.6,-11.45,;11.26,-10.69,;11.26,-9.15,;12.6,-8.37,;9.94,-8.38,;8.61,-9.15,;9.94,-6.84,;19.28,-9.12,;19.28,-10.65,;20.62,-8.35,;26.34,-8.15,;25.2,-9.17,;23.73,-8.69,;25.52,-10.68,;26.99,-11.15,;28.13,-10.11,;27.81,-8.61,;28.94,-7.57,)|
Show InChI InChI=1S/C28H23Cl2NO4/c1-16-12-21(13-17(2)22(16)11-10-19-6-4-7-20(14-19)28(32)33)34-15-23-18(3)35-31-27(23)26-24(29)8-5-9-25(26)30/h4-14H,15H2,1-3H3,(H,32,33)/b11-10+
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n/an/an/an/a 70n/an/an/an/a



Glaxo Wellcome Research& Development

Curated by ChEMBL


Assay Description
Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay

J Med Chem 43: 2971-4 (2000)


BindingDB Entry DOI: 10.7270/Q2HQ40M3
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50090947
PNG
(3-(2-{2-Chloro-4-[3-(2,6-dichloro-benzyl)-5-ethyl-...)
Show SMILES CCc1onc(Cc2c(Cl)cccc2Cl)c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C28H22Cl3NO4/c1-2-27-22(26(32-36-27)15-21-23(29)7-4-8-24(21)30)16-35-20-12-11-18(25(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14H,2,15-16H2,1H3,(H,33,34)/b10-9+
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n/an/an/an/a 60n/an/an/an/a



Glaxo Wellcome Research& Development

Curated by ChEMBL


Assay Description
Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay

J Med Chem 43: 2971-4 (2000)


BindingDB Entry DOI: 10.7270/Q2HQ40M3
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50090939
PNG
(3-(2-{4-[3-(2,6-Dichloro-phenyl)-5-isopropyl-isoxa...)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(C)c1)-c1c(Cl)cccc1Cl |(22.08,-4.61,;23.59,-4.22,;23.9,-2.69,;24.74,-5.24,;26.24,-4.9,;27.03,-6.24,;25.98,-7.39,;24.6,-6.77,;23.27,-7.54,;21.93,-6.78,;20.6,-7.55,;19.24,-6.78,;17.92,-7.57,;17.93,-9.1,;16.61,-9.88,;15.27,-9.12,;13.94,-9.88,;13.94,-11.45,;12.6,-12.21,;11.26,-11.45,;11.26,-9.88,;12.6,-9.12,;9.93,-9.12,;8.6,-9.9,;9.93,-7.58,;19.27,-9.88,;19.27,-11.42,;20.6,-9.1,;26.32,-8.89,;27.79,-9.36,;28.92,-8.32,;28.11,-10.86,;26.97,-11.89,;25.5,-11.44,;25.18,-9.91,;23.71,-9.43,)|
Show InChI InChI=1S/C29H25Cl2NO4/c1-17(2)28-23(27(32-36-28)26-24(30)8-5-9-25(26)31)16-35-22-13-12-20(18(3)14-22)11-10-19-6-4-7-21(15-19)29(33)34/h4-15,17H,16H2,1-3H3,(H,33,34)/b11-10+
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n/an/an/an/a 47n/an/an/an/a



Glaxo Wellcome Research& Development

Curated by ChEMBL


Assay Description
Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay

J Med Chem 43: 2971-4 (2000)


BindingDB Entry DOI: 10.7270/Q2HQ40M3
More data for this
Ligand-Target Pair
Bile acid receptor


(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 |(-5,9.13,;-4.28,7.76,;-2.74,7.7,;-5.11,6.46,;-6.65,6.36,;-7.03,4.87,;-5.73,4.05,;-4.54,5.03,;-3.21,4.26,;-1.87,5.03,;-.54,4.26,;.79,5.03,;2.13,4.26,;2.13,2.72,;3.46,1.95,;4.79,2.72,;6.13,1.95,;6.13,.41,;7.46,-.36,;8.79,.41,;8.79,1.95,;7.46,2.72,;10.13,2.72,;11.46,1.95,;10.13,4.26,;.79,1.95,;.79,.41,;-.54,2.72,;-5.63,2.51,;-4.28,1.78,;-2.97,2.59,;-4.23,.24,;-5.54,-.57,;-6.9,.16,;-6.94,1.7,;-8.3,2.43,)|
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 15n/an/an/an/a



Glaxo Wellcome Research& Development

Curated by ChEMBL


Assay Description
Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay

J Med Chem 43: 2971-4 (2000)


BindingDB Entry DOI: 10.7270/Q2HQ40M3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))		BDBM50090945
PNG
(3-(2-{2-Chloro-4-[5-ethyl-3-(2-fluoro-6-trifluorom...)
Show SMILES CCc1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(F)cccc1C(F)(F)F |(24,-2.69,;23.69,-4.22,;24.84,-5.24,;26.34,-4.9,;27.13,-6.24,;26.08,-7.39,;24.7,-6.77,;23.37,-7.54,;22.03,-6.78,;20.71,-7.55,;19.34,-6.78,;18.03,-7.57,;18.03,-9.11,;16.71,-9.88,;15.37,-9.12,;14.04,-9.88,;14.04,-11.45,;12.7,-12.22,;11.38,-11.45,;11.38,-9.91,;12.7,-9.12,;10.04,-9.12,;8.7,-9.91,;10.04,-7.58,;19.37,-9.88,;19.37,-11.42,;20.71,-9.11,;26.4,-8.89,;27.9,-9.36,;29.02,-8.32,;28.21,-10.86,;27.08,-11.9,;25.61,-11.42,;25.29,-9.92,;23.82,-9.44,;22.86,-8.37,;22.67,-10.48,;24.65,-8.16,)|
Show InChI InChI=1S/C28H20ClF4NO4/c1-2-24-20(26(34-38-24)25-21(28(31,32)33)7-4-8-23(25)30)15-37-19-12-11-17(22(29)14-19)10-9-16-5-3-6-18(13-16)27(35)36/h3-14H,2,15H2,1H3,(H,35,36)/b10-9+
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n/an/an/an/a 54n/an/an/an/a



Glaxo Wellcome Research& Development

Curated by ChEMBL


Assay Description
Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay

J Med Chem 43: 2971-4 (2000)


BindingDB Entry DOI: 10.7270/Q2HQ40M3
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50090948
PNG
(4-(2-{4-[3-(2,6-Dichloro-phenyl)-5-isopropyl-isoxa...)
Show SMILES CC(C)c1onc(c1COc1cc(C)c(\C=C\c2ccc(cc2)C(O)=O)c(C)c1)-c1c(Cl)cccc1Cl |(21.37,-3.32,;22.85,-2.92,;23.17,-1.42,;24.02,-3.94,;25.52,-3.62,;26.3,-4.95,;25.28,-6.1,;23.87,-5.47,;22.55,-6.24,;21.21,-5.47,;19.88,-6.26,;18.54,-5.51,;17.2,-6.27,;15.86,-5.51,;17.22,-7.81,;15.89,-8.57,;14.55,-7.81,;13.23,-8.6,;11.88,-7.83,;10.55,-8.6,;10.55,-10.14,;11.88,-10.9,;13.23,-10.14,;9.37,-10.87,;9.5,-12.43,;7.99,-10.22,;18.54,-8.57,;18.54,-10.13,;19.88,-7.81,;25.6,-7.6,;24.45,-8.63,;23,-8.16,;24.77,-10.14,;26.24,-10.62,;27.39,-9.56,;27.07,-8.06,;28.21,-7.03,)|
Show InChI InChI=1S/C30H27Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)6-5-7-26(27)32)16-36-22-14-18(3)23(19(4)15-22)13-10-20-8-11-21(12-9-20)30(34)35/h5-15,17H,16H2,1-4H3,(H,34,35)/b13-10+
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n/an/an/an/a 37n/an/an/an/a



Glaxo Wellcome Research& Development

Curated by ChEMBL


Assay Description
Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay

J Med Chem 43: 2971-4 (2000)


BindingDB Entry DOI: 10.7270/Q2HQ40M3
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50090941
PNG
(3-(2-{4-[3-(2,6-Dichloro-phenyl)-5-isopropyl-isoxa...)
Show SMILES CC(C)c1onc(c1COc1cc(C)c(\C=C\c2cccc(c2)C(O)=O)c(C)c1)-c1c(Cl)cccc1Cl |(23.9,-2.69,;23.59,-4.22,;22.09,-4.61,;24.74,-5.24,;26.24,-4.9,;27.03,-6.24,;25.99,-7.39,;24.6,-6.77,;23.27,-7.54,;21.93,-6.78,;20.61,-7.55,;20.61,-9.11,;19.28,-9.88,;19.28,-11.42,;17.94,-9.11,;16.62,-9.88,;15.27,-9.12,;13.94,-9.88,;13.94,-11.45,;12.6,-12.22,;11.26,-11.45,;11.26,-9.88,;12.6,-9.12,;9.94,-9.12,;8.61,-9.91,;9.94,-7.58,;17.93,-7.57,;16.59,-6.82,;19.25,-6.78,;26.33,-8.89,;27.8,-9.36,;28.93,-8.32,;28.12,-10.86,;26.98,-11.9,;25.51,-11.44,;25.19,-9.92,;23.72,-9.44,)|
Show InChI InChI=1S/C30H27Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)9-6-10-26(27)32)16-36-22-13-18(3)23(19(4)14-22)12-11-20-7-5-8-21(15-20)30(34)35/h5-15,17H,16H2,1-4H3,(H,34,35)/b12-11+
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n/an/an/an/a 100n/an/an/an/a



Glaxo Wellcome Research& Development

Curated by ChEMBL


Assay Description
Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay

J Med Chem 43: 2971-4 (2000)


BindingDB Entry DOI: 10.7270/Q2HQ40M3
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50090943
PNG
(3-(2-{4-[3-(2-Bromo-6-chloro-phenyl)-5-isopropyl-i...)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Br |(22.12,-4.65,;23.61,-4.25,;23.91,-2.74,;24.77,-5.27,;26.28,-4.94,;27.05,-6.27,;26.02,-7.42,;24.62,-6.8,;23.29,-7.57,;21.96,-6.81,;20.63,-7.58,;19.28,-6.81,;17.95,-7.6,;17.98,-9.12,;16.63,-9.89,;15.3,-9.14,;13.97,-9.92,;13.97,-11.46,;12.64,-12.23,;11.3,-11.46,;11.3,-9.92,;12.64,-9.15,;9.98,-9.15,;8.64,-9.92,;9.98,-7.61,;19.29,-9.89,;19.29,-11.43,;20.63,-9.12,;26.35,-8.93,;25.2,-9.96,;23.74,-9.48,;25.52,-11.46,;26.99,-11.93,;28.12,-10.89,;27.79,-9.38,;28.95,-8.35,)|
Show InChI InChI=1S/C28H22BrCl2NO4/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 12n/an/an/an/a



Glaxo Wellcome Research& Development

Curated by ChEMBL


Assay Description
Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay

J Med Chem 43: 2971-4 (2000)


BindingDB Entry DOI: 10.7270/Q2HQ40M3
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50090942
PNG
(4-(2-{4-[3-(2,6-Dichloro-phenyl)-5-ethyl-isoxazol-...)
Show SMILES CCc1onc(c1COc1cc(C)c(\C=C\c2ccc(cc2)C(O)=O)c(C)c1)-c1c(Cl)cccc1Cl |(23.16,-1.42,;22.84,-2.92,;24.01,-3.94,;25.51,-3.62,;26.29,-4.95,;25.27,-6.1,;23.86,-5.47,;22.52,-6.24,;21.2,-5.47,;19.87,-6.26,;18.52,-5.5,;17.19,-6.27,;15.85,-5.5,;17.21,-7.8,;15.88,-8.57,;14.54,-7.8,;13.22,-8.6,;13.22,-10.13,;11.88,-10.9,;10.55,-10.13,;10.55,-8.6,;11.88,-7.82,;9.37,-10.87,;9.49,-12.42,;7.98,-10.22,;18.53,-8.57,;18.53,-10.12,;19.87,-7.8,;25.59,-7.6,;24.44,-8.62,;22.97,-8.15,;24.76,-10.13,;26.23,-10.61,;27.38,-9.56,;27.06,-8.06,;28.2,-7.03,)|
Show InChI InChI=1S/C29H25Cl2NO4/c1-4-26-23(28(32-36-26)27-24(30)6-5-7-25(27)31)16-35-21-14-17(2)22(18(3)15-21)13-10-19-8-11-20(12-9-19)29(33)34/h5-15H,4,16H2,1-3H3,(H,33,34)/b13-10+
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n/an/an/an/a 100n/an/an/an/a



Glaxo Wellcome Research& Development

Curated by ChEMBL


Assay Description
Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay

J Med Chem 43: 2971-4 (2000)


BindingDB Entry DOI: 10.7270/Q2HQ40M3
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50090944
PNG
(3-(2-{2-Chloro-4-[5-ethyl-3-(2-trifluoromethoxy-ph...)
Show SMILES CCc1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C28H21ClF3NO5/c1-2-24-22(26(33-38-24)21-8-3-4-9-25(21)37-28(30,31)32)16-36-20-13-12-18(23(29)15-20)11-10-17-6-5-7-19(14-17)27(34)35/h3-15H,2,16H2,1H3,(H,34,35)/b11-10+
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n/an/an/an/a 48n/an/an/an/a



Glaxo Wellcome Research& Development

Curated by ChEMBL


Assay Description
Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay

J Med Chem 43: 2971-4 (2000)


BindingDB Entry DOI: 10.7270/Q2HQ40M3
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 3.40E+3n/an/an/an/a



Glaxo Wellcome Research& Development

Curated by ChEMBL


Assay Description
Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay

J Med Chem 43: 2971-4 (2000)


BindingDB Entry DOI: 10.7270/Q2HQ40M3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%