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Compile Data Set for Download or QSAR

Found 102 hits Enz. Inhib. hit(s) with all data for entry = 7964   
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))
BDBM225964
PNG
(FXR_55)
Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)NC2CCCCC2)c(OC)n1
Show InChI InChI=1S/C28H34F2N4O3/c1-36-24-14-13-19(28(33-24)37-2)26-32-22-15-20(29)21(30)16-23(22)34(26)25(17-9-5-3-6-10-17)27(35)31-18-11-7-4-8-12-18/h13-18,25H,3-12H2,1-2H3,(H,31,35)/t25-/m0/s1
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D3R
n/an/a 0.300n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225944
PNG
(FXR_34)
Show SMILES C[C@H](CCC(=O)Nc1cc(cc(c1)C(O)=O)C(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/C32H45NO6/c1-18(4-9-28(35)33-22-15-19(29(36)37)14-20(16-22)30(38)39)25-7-8-26-24-6-5-21-17-23(34)10-12-31(21,2)27(24)11-13-32(25,26)3/h14-16,18,21,23-27,34H,4-13,17H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t18-,21-,23-,24+,25-,26+,27+,31+,32-/m1/s1
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D3R
n/an/a 7.90n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225941
PNG
(FXR_31)
Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@H](O)CC2)c(OC)n1 |wU:17.18,27.29,wD:30.33,(-8.1,.03,;-7.33,-1.3,;-5.79,-1.3,;-5.02,-2.64,;-3.48,-2.64,;-2.71,-1.3,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;5.2,.24,;3.86,-2.07,;5.2,-2.84,;2.53,-2.84,;1.2,-2.07,;-.27,-2.55,;-.74,-4.01,;.29,-5.16,;1.79,-4.84,;2.82,-5.98,;2.35,-7.45,;.84,-7.77,;-.19,-6.62,;-2.25,-4.33,;-3.28,-3.19,;-2.73,-5.8,;-4.23,-6.12,;-4.71,-7.58,;-6.21,-7.9,;-7.25,-6.76,;-8.75,-7.08,;-6.77,-5.29,;-5.26,-4.97,;-3.48,.03,;-2.71,1.36,;-3.48,2.7,;-5.02,.03,)|
Show InChI InChI=1S/C28H34F2N4O4/c1-37-24-13-12-19(28(33-24)38-2)26-32-22-14-20(29)21(30)15-23(22)34(26)25(16-6-4-3-5-7-16)27(36)31-17-8-10-18(35)11-9-17/h12-18,25,35H,3-11H2,1-2H3,(H,31,36)/t17-,18-,25-/m0/s1
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D3R
n/an/a 8.40n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336379
PNG
((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(Cl)c1 |r|
Show InChI InChI=1S/C28H23Cl2F2N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-20(31)21(32)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-19(22)30/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1
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D3R
n/an/a 8.70n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225933
PNG
(FXR_22)
Show SMILES CO[C@@H](c1nc2cc(F)c(F)cc2n1[C@@H](C1CCCCC1)C(=O)NC1CCCCC1)c1ccccc1
Show InChI InChI=1S/C29H35F2N3O2/c1-36-27(20-13-7-3-8-14-20)28-33-24-17-22(30)23(31)18-25(24)34(28)26(19-11-5-2-6-12-19)29(35)32-21-15-9-4-10-16-21/h3,7-8,13-14,17-19,21,26-27H,2,4-6,9-12,15-16H2,1H3,(H,32,35)/t26-,27+/m0/s1
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D3R
n/an/a 8.90n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225966
PNG
(FXR_57)
Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)NC2CCCC2)c(OC)n1
Show InChI InChI=1S/C27H32F2N4O3/c1-35-23-13-12-18(27(32-23)36-2)25-31-21-14-19(28)20(29)15-22(21)33(25)24(16-8-4-3-5-9-16)26(34)30-17-10-6-7-11-17/h12-17,24H,3-11H2,1-2H3,(H,30,34)/t24-/m0/s1
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D3R
n/an/a 9.10n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225925
PNG
(FXR_14)
Show SMILES COc1ccc(-c2nc3ccccc3n2[C@@H](C2CCCCC2)C(=O)Nc2c(C)cccc2C)c(OC)c1
Show InChI InChI=1S/C31H35N3O3/c1-20-11-10-12-21(2)28(20)33-31(35)29(22-13-6-5-7-14-22)34-26-16-9-8-15-25(26)32-30(34)24-18-17-23(36-3)19-27(24)37-4/h8-12,15-19,22,29H,5-7,13-14H2,1-4H3,(H,33,35)/t29-/m0/s1
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D3R
n/an/a 9.60n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225931
PNG
(FXR_20)
Show SMILES Cc1cc(Cl)ccc1OCc1nc2ccc(F)cc2n1[C@@H](C1CCCCC1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C29H35ClFN3O2/c1-19-16-21(30)12-15-26(19)36-18-27-33-24-14-13-22(31)17-25(24)34(27)28(20-8-4-2-5-9-20)29(35)32-23-10-6-3-7-11-23/h12-17,20,23,28H,2-11,18H2,1H3,(H,32,35)/t28-/m0/s1
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D3R
n/an/a 13.5n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225935
PNG
(FXR_24)
Show SMILES Fc1ccccc1NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H23ClF3N3O/c28-18-12-10-17(11-13-18)26-32-23-14-20(30)21(31)15-24(23)34(26)25(16-6-2-1-3-7-16)27(35)33-22-9-5-4-8-19(22)29/h4-5,8-16,25H,1-3,6-7H2,(H,33,35)/t25-/m0/s1
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D3R
n/an/a 20.5n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225938
PNG
(FXR_28)
Show SMILES OC(=O)c1ccc(OC[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C28H24ClF3N2O3/c29-19-9-6-17(7-10-19)27-33-23-13-20(30)21(31)14-24(23)34(27)25(16-4-2-1-3-5-16)15-37-26-11-8-18(28(35)36)12-22(26)32/h6-14,16,25H,1-5,15H2,(H,35,36)/t25-/m1/s1
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D3R
n/an/a 21n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225969
PNG
(FXR_61)
Show SMILES Cc1cc(ccc1OC[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C29H27ClF2N2O3/c1-17-13-20(29(35)36)9-12-27(17)37-16-26(18-5-3-2-4-6-18)34-25-15-23(32)22(31)14-24(25)33-28(34)19-7-10-21(30)11-8-19/h7-15,18,26H,2-6,16H2,1H3,(H,35,36)/t26-/m1/s1
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D3R
n/an/a 22.5n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225979
PNG
(FXR_72)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C29H25ClF3N3O3/c30-19-10-7-17(8-11-19)27-34-24-14-20(31)21(32)15-25(24)36(27)26(16-5-3-1-2-4-6-16)28(37)35-23-12-9-18(29(38)39)13-22(23)33/h7-16,26H,1-6H2,(H,35,37)(H,38,39)/t26-/m0/s1
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D3R
n/an/a 23.5n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225924
PNG
(FXR_13)
Show SMILES O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(nc2ccccc12)-c1ccc(cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C34H37N3O2/c38-32(25-14-6-2-7-15-25)26-20-22-27(23-21-26)33-36-29-18-10-11-19-30(29)37(33)31(24-12-4-1-5-13-24)34(39)35-28-16-8-3-9-17-28/h2,6-7,10-11,14-15,18-24,28,31H,1,3-5,8-9,12-13,16-17H2,(H,35,39)/t31-/m0/s1
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D3R
n/an/a 24.4n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225968
PNG
(FXR_60)
Show SMILES OC(=O)c1ccc(OC[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(Cl)c1
Show InChI InChI=1S/C28H24Cl2F2N2O3/c29-19-9-6-17(7-10-19)27-33-23-13-21(31)22(32)14-24(23)34(27)25(16-4-2-1-3-5-16)15-37-26-11-8-18(28(35)36)12-20(26)30/h6-14,16,25H,1-5,15H2,(H,35,36)/t25-/m1/s1
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D3R
n/an/a 27n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225985
PNG
(FXR_78)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3c(Cl)cccc3Cl)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C26H21BrCl2N2O5S/c27-18-8-9-22-19(14-18)26(25(34)31(22)15-16-4-6-17(7-5-16)24(32)33)10-12-30(13-11-26)37(35,36)23-20(28)2-1-3-21(23)29/h1-9,14H,10-13,15H2,(H,32,33)
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D3R
n/an/a 28.3n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336387
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1 |r|
Show InChI InChI=1S/C28H23ClF3N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-19(30)20(31)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-21(22)32/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1
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D3R
n/an/a 35.7n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM225939
PNG
(FXR_29)
Show SMILES OC(=O)c1ccc(OC[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C28H25ClF2N2O3/c29-20-10-6-18(7-11-20)27-32-24-14-22(30)23(31)15-25(24)33(27)26(17-4-2-1-3-5-17)16-36-21-12-8-19(9-13-21)28(34)35/h6-15,17,26H,1-5,16H2,(H,34,35)/t26-/m1/s1
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D3R
n/an/a 39n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225943
PNG
(FXR_33)
Show SMILES CC(C)c1onc(c1COc1ccc(c(C)c1)-c1ccc2c(cn(C)c2c1)C(O)=O)-c1c(Cl)c[n+]([O-])cc1Cl |(11.81,8.78,;13.28,9.25,;13.6,10.76,;14.42,8.22,;15.93,8.54,;16.7,7.21,;15.67,6.07,;14.26,6.69,;12.93,5.92,;11.59,6.69,;10.26,5.92,;10.26,4.38,;8.92,3.61,;7.59,4.38,;7.59,5.92,;6.26,6.69,;8.92,6.69,;6.26,3.61,;6.26,2.07,;4.92,1.3,;3.59,2.07,;2.13,1.6,;1.22,2.84,;2.13,4.09,;1.65,5.55,;3.59,3.61,;4.92,4.38,;1.65,.13,;2.68,-1.01,;.14,-.19,;15.99,4.56,;17.45,4.08,;18.6,5.11,;17.77,2.58,;16.63,1.55,;16.95,.04,;15.16,2.02,;14.84,3.53,;13.38,4.01,)|
Show InChI InChI=1S/C29H25Cl2N3O5/c1-15(2)28-22(27(32-39-28)26-23(30)12-34(37)13-24(26)31)14-38-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)11-33(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)
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D3R
n/an/a 45n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225952
PNG
(FXR_42)
Show SMILES COc1ccc(-c2nc3ccccc3n2[C@@H](C2CCC(F)(F)CC2)C(=O)NC2CCCCC2)c(OC)c1
Show InChI InChI=1S/C29H35F2N3O3/c1-36-21-12-13-22(25(18-21)37-2)27-33-23-10-6-7-11-24(23)34(27)26(19-14-16-29(30,31)17-15-19)28(35)32-20-8-4-3-5-9-20/h6-7,10-13,18-20,26H,3-5,8-9,14-17H2,1-2H3,(H,32,35)/t26-/m0/s1
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D3R
n/an/a 45n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225946
PNG
(FXR_36)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(cc2)-c2nccs2)cc1
Show InChI InChI=1S/C31H26F2N4O3S/c32-23-16-25-26(17-24(23)33)37(28(36-25)19-6-8-20(9-7-19)30-34-14-15-41-30)27(18-4-2-1-3-5-18)29(38)35-22-12-10-21(11-13-22)31(39)40/h6-18,27H,1-5H2,(H,35,38)(H,39,40)/t27-/m0/s1
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D3R
n/an/a 48.7n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225923
PNG
(FXR_12)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3ccccc3Cl)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C26H22BrClN2O5S/c27-19-9-10-22-20(15-19)26(25(33)30(22)16-17-5-7-18(8-6-17)24(31)32)11-13-29(14-12-26)36(34,35)23-4-2-1-3-21(23)28/h1-10,15H,11-14,16H2,(H,31,32)
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D3R
n/an/a 58n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225917
PNG
(FXR_6)
Show SMILES COc1ccc(-c2nc3ccccc3n2[C@@H](C2CCCCC2)C(=O)NC2CCCCC2)c(OC)c1
Show InChI InChI=1S/C29H37N3O3/c1-34-22-17-18-23(26(19-22)35-2)28-31-24-15-9-10-16-25(24)32(28)27(20-11-5-3-6-12-20)29(33)30-21-13-7-4-8-14-21/h9-10,15-21,27H,3-8,11-14H2,1-2H3,(H,30,33)/t27-/m0/s1
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D3R
n/an/a 59.6n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225978
PNG
(FXR_71)
Show SMILES OC(=O)COc1ccc(OC[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C29H27ClF2N2O4/c30-20-8-6-19(7-9-20)29-33-25-14-23(31)24(32)15-26(25)34(29)27(18-4-2-1-3-5-18)16-37-21-10-12-22(13-11-21)38-17-28(35)36/h6-15,18,27H,1-5,16-17H2,(H,35,36)/t27-/m1/s1
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D3R
n/an/a 61n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225936
PNG
(FXR_25)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)Nc3ccccc3C#N)c2cc1F
Show InChI InChI=1S/C28H23ClF2N4O/c29-20-12-10-18(11-13-20)27-33-24-14-21(30)22(31)15-25(24)35(27)26(17-6-2-1-3-7-17)28(36)34-23-9-5-4-8-19(23)16-32/h4-5,8-15,17,26H,1-3,6-7H2,(H,34,36)/t26-/m0/s1
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D3R
n/an/a 62n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225942
PNG
(FXR_32)
Show SMILES CO[C@@H](c1nc2cc(F)c(F)cc2n1[C@@H](C1CCCCC1)C(=O)N[C@H]1CC[C@H](O)CC1)c1ccccc1 |wU:24.26,wD:2.1,14.15,27.30,(-2.63,-2.64,;-1.09,-2.64,;-.32,-1.3,;1.22,-1.3,;2.13,-.06,;3.59,-.53,;4.92,.24,;6.26,-.53,;7.59,.24,;6.26,-2.07,;7.59,-2.84,;4.92,-2.84,;3.59,-2.07,;2.13,-2.55,;1.65,-4.01,;.14,-4.33,;-.33,-5.8,;-1.84,-6.12,;-2.87,-4.97,;-2.39,-3.51,;-.89,-3.19,;2.68,-5.16,;4.19,-4.84,;2.2,-6.62,;3.23,-7.77,;4.74,-7.45,;5.77,-8.59,;5.3,-10.06,;6.33,-11.2,;3.79,-10.38,;2.76,-9.23,;-1.09,.03,;-2.63,.03,;-3.4,1.36,;-2.63,2.7,;-1.09,2.7,;-.32,1.36,)|
Show InChI InChI=1S/C29H35F2N3O3/c1-37-27(19-10-6-3-7-11-19)28-33-24-16-22(30)23(31)17-25(24)34(28)26(18-8-4-2-5-9-18)29(36)32-20-12-14-21(35)15-13-20/h3,6-7,10-11,16-18,20-21,26-27,35H,2,4-5,8-9,12-15H2,1H3,(H,32,36)/t20-,21-,26-,27+/m0/s1
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D3R
n/an/a 67.5n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225940
PNG
(FXR_30)
Show SMILES COc1ccc(-c2nc3cc(F)ccc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@@H](CC2)C(O)=O)c(OC)n1 |wU:16.17,29.35,wD:26.28,(-5.71,.03,;-4.94,-1.3,;-3.4,-1.3,;-2.63,-2.64,;-1.09,-2.64,;-.32,-1.3,;1.22,-1.3,;2.13,-.06,;3.59,-.53,;4.92,.24,;6.26,-.53,;7.59,.24,;6.26,-2.07,;4.92,-2.84,;3.59,-2.07,;2.13,-2.55,;1.65,-4.01,;2.68,-5.16,;4.19,-4.84,;5.22,-5.98,;4.74,-7.45,;3.23,-7.77,;2.2,-6.62,;.14,-4.33,;-.89,-3.19,;-.33,-5.8,;-1.84,-6.12,;-2.87,-4.97,;-4.38,-5.29,;-4.85,-6.76,;-3.82,-7.9,;-2.31,-7.58,;-6.36,-7.08,;-7.39,-5.93,;-6.83,-8.54,;-1.09,.03,;-.32,1.36,;-1.09,2.7,;-2.63,.03,)|
Show InChI InChI=1S/C29H35FN4O5/c1-38-24-15-13-21(28(33-24)39-2)26-32-22-16-19(30)10-14-23(22)34(26)25(17-6-4-3-5-7-17)27(35)31-20-11-8-18(9-12-20)29(36)37/h10,13-18,20,25H,3-9,11-12H2,1-2H3,(H,31,35)(H,36,37)/t18-,20-,25-/m0/s1
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D3R
n/an/a 72.5n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225930
PNG
(FXR_19)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H]([C@@H]3CCCCO3)C(=O)NC3CCCCC3)c2cc1Cl
Show InChI InChI=1S/C26H28Cl2FN3O2/c27-17-11-9-16(10-12-17)25-31-21-15-20(29)19(28)14-22(21)32(25)24(23-8-4-5-13-34-23)26(33)30-18-6-2-1-3-7-18/h9-12,14-15,18,23-24H,1-8,13H2,(H,30,33)/t23-,24-/m0/s1
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D3R
n/an/a 91n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225972
PNG
(FXR_65)
Show SMILES CC(C)c1onc(c1COc1ccc(c(C)c1)-c1ccc2c(cn(C)c2c1)C(O)=O)-c1c(Cl)cncc1Cl |(11.81,8.78,;13.28,9.25,;13.6,10.76,;14.42,8.22,;15.93,8.54,;16.7,7.21,;15.67,6.07,;14.26,6.69,;12.93,5.92,;11.59,6.69,;10.26,5.92,;10.26,4.38,;8.92,3.61,;7.59,4.38,;7.59,5.92,;6.26,6.69,;8.92,6.69,;6.26,3.61,;6.26,2.07,;4.92,1.3,;3.59,2.07,;2.13,1.6,;1.22,2.84,;2.13,4.09,;1.65,5.55,;3.59,3.61,;4.92,4.38,;1.65,.13,;2.68,-1.01,;.14,-.19,;15.99,4.56,;17.45,4.08,;18.6,5.11,;17.77,2.58,;16.63,1.55,;15.16,2.02,;14.84,3.53,;13.38,4.01,)|
Show InChI InChI=1S/C29H25Cl2N3O4/c1-15(2)28-22(27(33-38-28)26-23(30)11-32-12-24(26)31)14-37-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)13-34(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)
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D3R
n/an/a 94n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM225949
PNG
(FXR_39)
Show SMILES CCc1ccc(cc1)-c1nc2ccccc2n1[C@@H](C1CCCCC1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C29H37N3O/c1-2-21-17-19-23(20-18-21)28-31-25-15-9-10-16-26(25)32(28)27(22-11-5-3-6-12-22)29(33)30-24-13-7-4-8-14-24/h9-10,15-20,22,24,27H,2-8,11-14H2,1H3,(H,30,33)/t27-/m0/s1
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D3R
n/an/a 114n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225922
PNG
(FXR_11)
Show SMILES Brc1ccc2N(Cc3ccc(cc3)-c3nnn[nH]3)C(=O)C3(CCN(CC3)S(=O)(=O)c3cccs3)c2c1
Show InChI InChI=1S/C24H21BrN6O3S2/c25-18-7-8-20-19(14-18)24(9-11-30(12-10-24)36(33,34)21-2-1-13-35-21)23(32)31(20)15-16-3-5-17(6-4-16)22-26-28-29-27-22/h1-8,13-14H,9-12,15H2,(H,26,27,28,29)
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D3R
n/an/a 120n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225945
PNG
(FXR_35)
Show SMILES OS(=O)(=O)O[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1 |wU:5.4,14.22,wD:8.11,(-8.64,-4.9,;-9.78,-5.93,;-10.81,-4.79,;-10.93,-6.96,;-8.75,-7.08,;-7.25,-6.76,;-6.77,-5.29,;-5.26,-4.97,;-4.23,-6.12,;-4.71,-7.58,;-6.21,-7.9,;-2.73,-5.8,;-2.25,-4.33,;-3.28,-3.19,;-.74,-4.01,;.29,-5.16,;1.79,-4.84,;2.82,-5.98,;2.35,-7.45,;.84,-7.77,;-.19,-6.62,;-.27,-2.55,;-1.17,-1.3,;-.27,-.06,;1.2,-.53,;2.53,.24,;3.86,-.53,;5.2,.24,;3.86,-2.07,;5.2,-2.84,;2.53,-2.84,;1.2,-2.07,;-2.71,-1.3,;-3.48,-2.64,;-5.02,-2.64,;-5.79,-1.3,;-7.33,-1.3,;-5.02,.03,;-3.48,.03,)|
Show InChI InChI=1S/C27H30ClF2N3O5S/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(34)31-19-10-12-20(13-11-19)38-39(35,36)37/h6-9,14-16,19-20,25H,1-5,10-13H2,(H,31,34)(H,35,36,37)/t19-,20-,25-/m0/s1
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D3R
n/an/a 175n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225989
PNG
(FXR_82)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3cccc(Cl)c3F)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C26H21BrClFN2O5S/c27-18-8-9-21-19(14-18)26(25(34)31(21)15-16-4-6-17(7-5-16)24(32)33)10-12-30(13-11-26)37(35,36)22-3-1-2-20(28)23(22)29/h1-9,14H,10-13,15H2,(H,32,33)
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D3R
n/an/a 180n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225918
PNG
(FXR_7)
Show SMILES O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(nc2ccccc12)-c1ccc(s1)-c1ccccc1
Show InChI InChI=1S/C31H35N3OS/c35-31(32-24-16-8-3-9-17-24)29(23-14-6-2-7-15-23)34-26-19-11-10-18-25(26)33-30(34)28-21-20-27(36-28)22-12-4-1-5-13-22/h1,4-5,10-13,18-21,23-24,29H,2-3,6-9,14-17H2,(H,32,35)/t29-/m0/s1
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D3R
n/an/a 239n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225987
PNG
(FXR_80)
Show SMILES OC(=O)COc1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3ccccc3Cl)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C27H24BrClN2O6S/c28-19-7-10-23-21(15-19)27(11-13-30(14-12-27)38(35,36)24-4-2-1-3-22(24)29)26(34)31(23)16-18-5-8-20(9-6-18)37-17-25(32)33/h1-10,15H,11-14,16-17H2,(H,32,33)
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D3R
n/an/a 240n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225984
PNG
(FXR_77)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3cccc(Cl)c3Cl)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C26H21BrCl2N2O5S/c27-18-8-9-21-19(14-18)26(25(34)31(21)15-16-4-6-17(7-5-16)24(32)33)10-12-30(13-11-26)37(35,36)22-3-1-2-20(28)23(22)29/h1-9,14H,10-13,15H2,(H,32,33)
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D3R
n/an/a 250n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225961
PNG
(FXR_51)
Show SMILES Cc1ccc(OCc2nc3ccc(F)cc3n2[C@@H](C2CCCCC2)C(=O)NC2CCCCC2)c(C)c1
Show InChI InChI=1S/C30H38FN3O2/c1-20-13-16-27(21(2)17-20)36-19-28-33-25-15-14-23(31)18-26(25)34(28)29(22-9-5-3-6-10-22)30(35)32-24-11-7-4-8-12-24/h13-18,22,24,29H,3-12,19H2,1-2H3,(H,32,35)/t29-/m0/s1
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D3R
n/an/a 250n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225992
PNG
(FXR_85)
Show SMILES Cc1ccccc1S(=O)(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(cc1)C(O)=O)c1ccc(Br)cc21
Show InChI InChI=1S/C27H25BrN2O5S/c1-18-4-2-3-5-24(18)36(34,35)29-14-12-27(13-15-29)22-16-21(28)10-11-23(22)30(26(27)33)17-19-6-8-20(9-7-19)25(31)32/h2-11,16H,12-15,17H2,1H3,(H,31,32)
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D3R
n/an/a 297n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336388
PNG
(CHEMBL1668261 | FXR_64 | trans-4-((2S)-2-cyclohexy...)
Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@@H](CC2)C(O)=O)c(OC)n1 |r,wU:17.18,27.29,wD:30.36,(11.8,-19.09,;11.04,-17.76,;9.49,-17.74,;8.72,-19.08,;7.17,-19.07,;6.42,-17.75,;4.41,-17.75,;3.93,-16.28,;2.39,-16.28,;1.33,-15.13,;-.15,-15.46,;-1.19,-14.32,;-.62,-16.92,;-2.12,-17.24,;.41,-18.07,;1.92,-17.75,;3.17,-18.65,;3.17,-20.21,;4.5,-20.98,;4.5,-22.52,;5.84,-23.29,;7.17,-22.52,;7.17,-20.98,;5.84,-20.21,;1.83,-20.98,;1.83,-22.52,;.5,-20.21,;-.84,-20.98,;-.84,-22.53,;-2.16,-23.29,;-3.47,-22.54,;-3.47,-21,;-2.17,-20.21,;-4.83,-23.32,;-6.17,-22.55,;-4.83,-24.88,;7.19,-16.41,;6.42,-15.07,;7.12,-13.7,;8.73,-16.41,)|
Show InChI InChI=1S/C29H34F2N4O5/c1-39-24-13-12-19(28(34-24)40-2)26-33-22-14-20(30)21(31)15-23(22)35(26)25(16-6-4-3-5-7-16)27(36)32-18-10-8-17(9-11-18)29(37)38/h12-18,25H,3-11H2,1-2H3,(H,32,36)(H,37,38)/t17-,18-,25-/m0/s1
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D3R
n/an/a 315n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336386
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C28H24ClF2N3O3/c29-19-10-6-17(7-11-19)26-33-23-14-21(30)22(31)15-24(23)34(26)25(16-4-2-1-3-5-16)27(35)32-20-12-8-18(9-13-20)28(36)37/h6-16,25H,1-5H2,(H,32,35)(H,36,37)/t25-/m0/s1
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D3R
n/an/a 315n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM225990
PNG
(FXR_83)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3cc(Cl)ccc3Cl)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C26H21BrCl2N2O5S/c27-18-5-8-22-20(13-18)26(25(34)31(22)15-16-1-3-17(4-2-16)24(32)33)9-11-30(12-10-26)37(35,36)23-14-19(28)6-7-21(23)29/h1-8,13-14H,9-12,15H2,(H,32,33)
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D3R
n/an/a 330n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225970
PNG
(FXR_62)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)nc2)c(Cl)c1
Show InChI InChI=1S/C27H22Cl2F2N4O3/c28-17-10-15(27(37)38)6-8-20(17)34-26(36)24(14-4-2-1-3-5-14)35-22-12-19(31)18(30)11-21(22)33-25(35)16-7-9-23(29)32-13-16/h6-14,24H,1-5H2,(H,34,36)(H,37,38)/t24-/m0/s1
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D3R
n/an/a 335n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225962
PNG
(FXR_52)
Show SMILES Fc1ccc2nc(COc3ccc(Cl)cc3Cl)n([C@@H](C3CCCCC3)C(=O)NC3CCCCC3)c2c1
Show InChI InChI=1S/C28H32Cl2FN3O2/c29-19-11-14-25(22(30)15-19)36-17-26-33-23-13-12-20(31)16-24(23)34(26)27(18-7-3-1-4-8-18)28(35)32-21-9-5-2-6-10-21/h11-16,18,21,27H,1-10,17H2,(H,32,35)/t27-/m0/s1
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D3R
n/an/a 340n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225999
PNG
(FXR_92)
Show SMILES O=C(NC1CCCC1)n1c2CN(CCc2cc1-c1ccccc1)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C23H25N3O3S2/c27-23(24-19-9-4-5-10-19)26-20(17-7-2-1-3-8-17)15-18-12-13-25(16-21(18)26)31(28,29)22-11-6-14-30-22/h1-3,6-8,11,14-15,19H,4-5,9-10,12-13,16H2,(H,24,27)
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D3R
n/an/a 505n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225995
PNG
(FXR_88)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3ccccc3C(F)(F)F)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C27H22BrF3N2O5S/c28-19-9-10-22-21(15-19)26(25(36)33(22)16-17-5-7-18(8-6-17)24(34)35)11-13-32(14-12-26)39(37,38)23-4-2-1-3-20(23)27(29,30)31/h1-10,15H,11-14,16H2,(H,34,35)
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D3R
n/an/a 540n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225934
PNG
(FXR_23)
Show SMILES CC(C)c1onc(c1C(=O)N[C@H](C)c1ccc2ccccc2c1)-c1ccccc1Cl
Show InChI InChI=1S/C25H23ClN2O2/c1-15(2)24-22(23(28-30-24)20-10-6-7-11-21(20)26)25(29)27-16(3)18-13-12-17-8-4-5-9-19(17)14-18/h4-16H,1-3H3,(H,27,29)/t16-/m1/s1
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D3R
n/an/a 570n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225967
PNG
(FXR_59)
Show SMILES CC(=O)Nc1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C29H27ClF2N4O2/c1-17(37)33-21-11-13-22(14-12-21)34-29(38)27(18-5-3-2-4-6-18)36-26-16-24(32)23(31)15-25(26)35-28(36)19-7-9-20(30)10-8-19/h7-16,18,27H,2-6H2,1H3,(H,33,37)(H,34,38)/t27-/m0/s1
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D3R
n/an/a 590n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225981
PNG
(FXR_74)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3ccccc3Br)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C26H22Br2N2O5S/c27-19-9-10-22-20(15-19)26(25(33)30(22)16-17-5-7-18(8-6-17)24(31)32)11-13-29(14-12-26)36(34,35)23-4-2-1-3-21(23)28/h1-10,15H,11-14,16H2,(H,31,32)
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D3R
n/an/a 655n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225996
PNG
(FXR_89)
Show SMILES OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)S(=O)(=O)c3ccc(Cl)cc3)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C26H22BrClN2O5S/c27-19-5-10-23-22(15-19)26(25(33)30(23)16-17-1-3-18(4-2-17)24(31)32)11-13-29(14-12-26)36(34,35)21-8-6-20(28)7-9-21/h1-10,15H,11-14,16H2,(H,31,32)
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D3R
n/an/a 735n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225932
PNG
(FXR_21)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)Nc3ccccc3)c2cc1F
Show InChI InChI=1S/C27H24ClF2N3O/c28-19-13-11-18(12-14-19)26-32-23-15-21(29)22(30)16-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h2,5-6,9-17,25H,1,3-4,7-8H2,(H,31,34)/t25-/m0/s1
PDB
MMDB

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D3R
n/an/a 760n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM225928
PNG
(FXR_17)
Show SMILES CCOC(=O)c1ccc(NC(=O)c2c3CN(CCc3nn2-c2ccccc2)S(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C26H24N4O5S2/c1-2-35-26(32)18-10-12-19(13-11-18)27-25(31)24-21-17-29(37(33,34)23-9-6-16-36-23)15-14-22(21)28-30(24)20-7-4-3-5-8-20/h3-13,16H,2,14-15,17H2,1H3,(H,27,31)
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D3R
n/an/a 785n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
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