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Compile Data Set for Download or QSAR

Found 1145 hits with Last Name = 'hudson' and Initial = 'ar'   
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
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18617
PNG
((18Z)-12-methoxy-18-{[3-(methoxymethyl)thiophen-2-...)
Show SMILES COCc1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12 |t:30|
Show InChI InChI=1S/C27H27NO4S/c1-15-13-27(2,3)28-18-7-6-17-24(23(15)18)21(12-22-16(14-30-4)10-11-33-22)32-20-9-8-19(29)26(31-5)25(17)20/h6-13,28-29H,14H2,1-5H3/b21-12-
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0.200 -51.5 0.200n/a 0.200n/an/a7.54



Ligand Pharmaceuticals Inc.



Assay Description
Competitive Ligand Binding Assay- The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd) where [L] is the...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50340671
PNG
(5,7-difluoro-6-(1H-indol-7-yl)-2,2-dimethyl-2,3-di...)
Show SMILES CCO\N=C1/CC(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |(32.44,-6.26,;31.1,-7.02,;31.09,-8.55,;29.76,-9.31,;29.75,-10.85,;31.08,-11.63,;31.07,-13.18,;32.39,-12.4,;32.39,-13.94,;29.72,-13.93,;28.4,-13.16,;27.07,-13.91,;25.75,-13.14,;24.42,-13.9,;25.76,-11.6,;27.08,-10.83,;27.09,-9.3,;28.41,-11.61,;24.43,-10.83,;24.43,-9.28,;23.09,-8.51,;21.76,-9.28,;21.76,-10.82,;20.61,-11.86,;21.24,-13.27,;22.77,-13.1,;23.09,-11.59,)|
Show InChI InChI=1S/C21H21F2N3O/c1-4-27-26-16-11-21(2,3)25-15-10-14(22)17(19(23)18(15)16)13-7-5-6-12-8-9-24-20(12)13/h5-10,24-25H,4,11H2,1-3H3/b26-16+
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0.400n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor expressed in baculovirus


Bioorg Med Chem Lett 21: 1654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.104
BindingDB Entry DOI: 10.7270/Q21V5F8D
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214923
PNG
((Z)-5-(4-fluoro-2-(hydroxymethyl)benzylidene)-10-m...)
Show SMILES COc1c(O)ccc2O\C(=C/c3ccc(F)cc3CO)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:24.24,32.33,c:23,t:21,30|
Show InChI InChI=1S/C28H28FNO4/c1-15-13-28(2,3)30-20-8-7-19-25(24(15)20)23(12-16-5-6-18(29)11-17(16)14-31)34-22-10-9-21(32)27(33-4)26(19)22/h5-13,20,24,30-32H,14H2,1-4H3/b23-12-
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0.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18622
PNG
((18Z)-18-({3-[(1E)-1-(hydroxyimino)ethyl]thiophen-...)
Show SMILES COc1c(O)ccc2OC(=Cc3sccc3C(C)N=O)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |w:10.10,t:30|
Show InChI InChI=1S/C27H26N2O4S/c1-14-13-27(3,4)28-18-7-6-17-24(23(14)18)21(12-22-16(10-11-34-22)15(2)29-31)33-20-9-8-19(30)26(32-5)25(17)20/h6-13,15,28,30H,1-5H3
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0.600 -48.9 1.10n/a 5n/an/a7.54



Ligand Pharmaceuticals Inc.



Assay Description
Competitive Ligand Binding Assay- The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd) where [L] is the...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50334048
PNG
((-)-5-chloro-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl...)
Show SMILES CC1CC(C)(C)Nc2c(C)cc(c(Cl)c12)-c1cccc2cc[nH]c12 |w:1.0|
Show InChI InChI=1S/C21H23ClN2/c1-12-10-16(15-7-5-6-14-8-9-23-20(14)15)18(22)17-13(2)11-21(3,4)24-19(12)17/h5-10,13,23-24H,11H2,1-4H3
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0.600n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor expressed in baculovirus


Bioorg Med Chem Lett 21: 168-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.047
BindingDB Entry DOI: 10.7270/Q2VX0GRB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214929
PNG
((Z)-5-(4-fluoro-2-((methoxymethoxy)methyl)benzylid...)
Show SMILES COCOCc1cc(F)ccc1\C=C1/Oc2ccc(O)c(OC)c2C2=C1C1C(NC(C)(C)C=C1C)C=C2 |w:27.38,26.28,c:26,35,39|
Show InChI InChI=1S/C30H32FNO5/c1-17-14-30(2,3)32-22-9-8-21-27(26(17)22)25(37-24-11-10-23(33)29(35-5)28(21)24)13-18-6-7-20(31)12-19(18)15-36-16-34-4/h6-14,22,26,32-33H,15-16H2,1-5H3/b25-13-
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0.600n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50340660
PNG
(CHEMBL1762210 | rac-5,7-difluoro-3-hydroxy-2,2-dim...)
Show SMILES CCO\N=C1/C(O)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2c(C)c[nH]c12 |(18.93,7.26,;17.6,6.5,;17.59,4.96,;16.25,4.2,;16.24,2.67,;17.57,1.88,;18.91,2.64,;17.56,.34,;18.88,1.12,;18.88,-.43,;16.22,-.42,;14.9,.36,;13.57,-.4,;12.25,.37,;10.91,-.39,;12.25,1.91,;13.58,2.68,;13.58,4.21,;14.91,1.9,;10.93,2.69,;10.93,4.23,;9.59,5.01,;8.26,4.23,;8.25,2.69,;7.1,1.66,;5.77,2.43,;7.73,.25,;9.27,.41,;9.59,1.92,)|
Show InChI InChI=1S/C22H23F2N3O2/c1-5-29-27-20-17-15(26-22(3,4)21(20)28)9-14(23)16(18(17)24)13-8-6-7-12-11(2)10-25-19(12)13/h6-10,21,25-26,28H,5H2,1-4H3/b27-20-
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0.600n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor expressed in baculovirus


Bioorg Med Chem Lett 21: 1654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.104
BindingDB Entry DOI: 10.7270/Q21V5F8D
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18616
PNG
((18Z)-18-{[3-(hydroxymethyl)thiophen-2-yl]methylid...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3CO)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:28|
Show InChI InChI=1S/C26H25NO4S/c1-14-12-26(2,3)27-17-6-5-16-23(22(14)17)20(11-21-15(13-28)9-10-32-21)31-19-8-7-18(29)25(30-4)24(16)19/h5-12,27-29H,13H2,1-4H3/b20-11-
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0.700 -48.6 0.200n/a 0.200n/an/a7.54



Ligand Pharmaceuticals Inc.



Assay Description
Competitive Ligand Binding Assay- The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd) where [L] is the...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50340666
PNG
(6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-3-hydroxy-...)
Show SMILES CO\N=C1/C(O)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2c(Cl)c[nH]c12 |(33.75,6.57,;33.74,5.03,;32.41,4.27,;32.4,2.73,;33.73,1.95,;35.07,2.7,;33.72,.41,;35.04,1.19,;35.04,-.36,;32.38,-.35,;31.05,.43,;29.72,-.33,;28.4,.44,;27.07,-.32,;28.41,1.98,;29.74,2.75,;29.74,4.28,;31.06,1.97,;27.08,2.76,;27.08,4.3,;25.75,5.08,;24.42,4.3,;24.41,2.76,;23.26,1.73,;21.92,2.5,;23.89,.32,;25.42,.48,;25.75,1.99,)|
Show InChI InChI=1S/C20H18ClF2N3O2/c1-20(2)19(27)18(26-28-3)15-13(25-20)7-12(22)14(16(15)23)10-6-4-5-9-11(21)8-24-17(9)10/h4-8,19,24-25,27H,1-3H3/b26-18-
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0.700n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor expressed in baculovirus


Bioorg Med Chem Lett 21: 1654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.104
BindingDB Entry DOI: 10.7270/Q21V5F8D
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214949
PNG
((Z)-5-(2-fluorobenzylidene)-10-methoxy-2,2,4-trime...)
Show SMILES COc1c(O)ccc2O\C(=C/c3ccccc3F)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:22.22,30.31,c:21,t:19,28|
Show InChI InChI=1S/C27H26FNO3/c1-15-14-27(2,3)29-19-10-9-17-24(23(15)19)22(13-16-7-5-6-8-18(16)28)32-21-12-11-20(30)26(31-4)25(17)21/h5-14,19,23,29-30H,1-4H3/b22-13-
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0.800n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50340662
PNG
(5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-y...)
Show SMILES Cc1c[nH]c2c(cccc12)-c1c(F)cc2NC(C)(C)C\C(=N/OC(C)(C)CO)c2c1F |(21.47,-47.3,;22.8,-48.07,;23.43,-49.48,;24.97,-49.32,;25.29,-47.81,;26.63,-47.04,;26.63,-45.5,;25.29,-44.72,;23.96,-45.5,;23.95,-47.04,;27.95,-47.82,;27.95,-49.35,;26.61,-50.12,;29.27,-50.12,;30.6,-49.37,;31.92,-50.15,;33.26,-49.39,;34.58,-48.61,;34.58,-50.15,;33.28,-47.85,;31.94,-47.06,;31.95,-45.52,;33.29,-44.77,;33.3,-43.23,;31.97,-42.45,;33.29,-41.69,;34.63,-42.47,;35.96,-43.25,;30.61,-47.83,;29.28,-47.05,;29.28,-45.51,)|
Show InChI InChI=1S/C24H27F2N3O2/c1-13-11-27-22-14(13)7-6-8-15(22)19-16(25)9-17-20(21(19)26)18(10-23(2,3)28-17)29-31-24(4,5)12-30/h6-9,11,27-28,30H,10,12H2,1-5H3/b29-18+
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0.800n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor expressed in baculovirus


Bioorg Med Chem Lett 21: 1654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.104
BindingDB Entry DOI: 10.7270/Q21V5F8D
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50338310
PNG
((+/-)-(3R,4S)-7-fluoro-6-(1H-indol-7-yl)-2,2,4,8-t...)
Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2c(C)c(F)c(cc12)-c1cccc2cc[nH]c12 |r|
Show InChI InChI=1S/C21H23FN2O/c1-11-15-10-16(14-7-5-6-13-8-9-23-19(13)14)17(22)12(2)18(15)24-21(3,4)20(11)25/h5-11,20,23-25H,1-4H3/t11-,20+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from GR


Bioorg Med Chem Lett 21: 1697-700 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.093
BindingDB Entry DOI: 10.7270/Q2639Q12
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50334054
PNG
((+/-)-(3R,4S)-5-chloro-6-(1H-indol-7-yl)-2,2,4,8-t...)
Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2c(C)cc(c(Cl)c12)-c1cccc2cc[nH]c12 |r|
Show InChI InChI=1S/C21H23ClN2O/c1-11-10-15(14-7-5-6-13-8-9-23-19(13)14)17(22)16-12(2)20(25)21(3,4)24-18(11)16/h5-10,12,20,23-25H,1-4H3/t12-,20+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor expressed in baculovirus


Bioorg Med Chem Lett 21: 168-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.047
BindingDB Entry DOI: 10.7270/Q2VX0GRB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214932
PNG
((Z)-5-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methy...)
Show SMILES COc1c(O)ccc2O\C(=C/c3cc(F)cc4COCOc34)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:26.27,34.36,c:26,t:24,33|
Show InChI InChI=1S/C29H28FNO5/c1-15-12-29(2,3)31-20-6-5-19-25(24(15)20)23(36-22-8-7-21(32)28(33-4)26(19)22)11-16-9-18(30)10-17-13-34-14-35-27(16)17/h5-12,20,24,31-32H,13-14H2,1-4H3/b23-11-
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0.900n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214919
PNG
((Z)-(5-fluoro-2-((9-hydroxy-10-methoxy-2,2,4-trime...)
Show SMILES COc1c(O)ccc2O\C(=C/c3ccc(F)cc3C(=O)N3CCCCC3)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:30.31,38.40,c:30,t:28,37|
Show InChI InChI=1S/C33H35FN2O4/c1-19-18-33(2,3)35-24-11-10-22-29(28(19)24)27(40-26-13-12-25(37)31(39-4)30(22)26)16-20-8-9-21(34)17-23(20)32(38)36-14-6-5-7-15-36/h8-13,16-18,24,28,35,37H,5-7,14-15H2,1-4H3/b27-16-
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0.900n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50338303
PNG
((+/-)-(3R,4S)-8-chloro-5,7-difluoro-6-(1H-indol-7-...)
Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2c(Cl)c(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(28.12,-8.16,;28.14,-9.71,;29.46,-10.5,;30.81,-9.75,;29.44,-12.05,;29.43,-13.58,;30.98,-12.04,;28.09,-12.79,;26.78,-12.01,;25.43,-12.77,;25.42,-14.31,;24.11,-11.98,;22.76,-12.73,;24.14,-10.44,;25.47,-9.69,;25.49,-8.14,;26.8,-10.47,;22.81,-9.65,;21.48,-10.4,;20.15,-9.61,;20.18,-8.07,;21.51,-7.33,;21.85,-5.82,;23.38,-5.68,;23.99,-7.1,;22.83,-8.11,)|
Show InChI InChI=1S/C20H19ClF2N2O/c1-9-12-15(22)13(11-6-4-5-10-7-8-24-17(10)11)16(23)14(21)18(12)25-20(2,3)19(9)26/h4-9,19,24-26H,1-3H3/t9-,19+/m0/s1
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1n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from GR


Bioorg Med Chem Lett 21: 1697-700 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.093
BindingDB Entry DOI: 10.7270/Q2639Q12
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18623
PNG
((18Z)-12-methoxy-18-({3-[(1E)-1-(methoxyimino)ethy...)
Show SMILES CO\N=C(/C)c1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12 |t:32|
Show InChI InChI=1S/C28H28N2O4S/c1-15-14-28(3,4)29-19-8-7-18-25(24(15)19)22(13-23-17(11-12-35-23)16(2)30-33-6)34-21-10-9-20(31)27(32-5)26(18)21/h7-14,29,31H,1-6H3/b22-13-,30-16+
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1.10 -47.5 0.200n/a 0.100n/an/a7.54



Ligand Pharmaceuticals Inc.



Assay Description
Competitive Ligand Binding Assay- The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd) where [L] is the...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214942
PNG
((Z)-5-(4-hydroxybenzylidene)-10-methoxy-2,2,4-trim...)
Show SMILES COc1c(O)ccc2O\C(=C/c3ccc(O)cc3)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:22.22,30.31,c:21,t:19,28|
Show InChI InChI=1S/C27H27NO4/c1-15-14-27(2,3)28-19-10-9-18-24(23(15)19)22(13-16-5-7-17(29)8-6-16)32-21-12-11-20(30)26(31-4)25(18)21/h5-14,19,23,28-30H,1-4H3/b22-13-
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1.10n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18632
PNG
((18Z)-18-{[3-(1-hydroxyethyl)thiophen-2-yl]methyli...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3C(C)O)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:29|
Show InChI InChI=1S/C27H27NO4S/c1-14-13-27(3,4)28-18-7-6-17-24(23(14)18)21(12-22-16(15(2)29)10-11-33-22)32-20-9-8-19(30)26(31-5)25(17)20/h6-13,15,28-30H,1-5H3/b21-12-
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1.20 -47.3 1.60n/a 1.30n/an/a7.54



Ligand Pharmaceuticals Inc.



Assay Description
Competitive Ligand Binding Assay- The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd) where [L] is the...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50338321
PNG
((+/-)-(3R,4S)-6-(1H-indol-7-yl)-2,2,4,5,8-pentamet...)
Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2c(C)cc(c(C)c12)-c1cccc2cc[nH]c12 |r|
Show InChI InChI=1S/C22H26N2O/c1-12-11-17(16-8-6-7-15-9-10-23-20(15)16)13(2)18-14(3)21(25)22(4,5)24-19(12)18/h6-11,14,21,23-25H,1-5H3/t14-,21+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from GR


Bioorg Med Chem Lett 21: 1697-700 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.093
BindingDB Entry DOI: 10.7270/Q2639Q12
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50338312
PNG
((+/-)-(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-...)
Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c34)c(C#N)c12 |r|
Show InChI InChI=1S/C22H23N3O/c1-12-10-16(15-7-5-6-14-8-9-24-20(14)15)17(11-23)18-13(2)21(26)22(3,4)25-19(12)18/h5-10,13,21,24-26H,1-4H3/t13-,21+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from GR


Bioorg Med Chem Lett 21: 1697-700 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.093
BindingDB Entry DOI: 10.7270/Q2639Q12
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18628
PNG
((18Z)-12-methoxy-3,5,5-trimethyl-18-{[3-(2,2,2-tri...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3C(O)C(F)(F)F)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:32|
Show InChI InChI=1S/C27H24F3NO4S/c1-13-12-26(2,3)31-16-6-5-15-22(21(13)16)19(35-18-8-7-17(32)24(34-4)23(15)18)11-20-14(9-10-36-20)25(33)27(28,29)30/h5-12,25,31-33H,1-4H3/b19-11-
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1.40 -47.0 0.400n/a 0.300n/an/a7.54



Ligand Pharmaceuticals Inc.



Assay Description
Competitive Ligand Binding Assay- The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd) where [L] is the...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214928
PNG
((Z)-(2-((9-hydroxy-10-methoxy-2,2,4-trimethyl-1,2-...)
Show SMILES COc1c(O)ccc2O\C(=C/c3sccc3C(=O)N3CCCCC3)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:36.37,28.29,c:28,t:26,35|
Show InChI InChI=1S/C31H34N2O4S/c1-18-17-31(2,3)32-21-9-8-20-27(26(18)21)24(37-23-11-10-22(34)29(36-4)28(20)23)16-25-19(12-15-38-25)30(35)33-13-6-5-7-14-33/h8-12,15-17,21,26,32,34H,5-7,13-14H2,1-4H3/b24-16-
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1.40n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214922
PNG
((Z)-5-(3-hydroxybenzylidene)-10-methoxy-2,2,4-trim...)
Show SMILES COc1c(O)ccc2O\C(=C/c3cccc(O)c3)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:22.22,30.31,c:21,t:19,28|
Show InChI InChI=1S/C27H27NO4/c1-15-14-27(2,3)28-19-9-8-18-24(23(15)19)22(13-16-6-5-7-17(29)12-16)32-21-11-10-20(30)26(31-4)25(18)21/h5-14,19,23,28-30H,1-4H3/b22-13-
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1.40n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214921
PNG
((Z)-5-(3-(pyridin-3-yl)benzylidene)-10-methoxy-2,2...)
Show SMILES COc1c(O)ccc2O\C(=C/c3cccc(c3)-c3cccnc3)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:27.28,35.37,c:27,t:25,34|
Show InChI InChI=1S/C32H30N2O3/c1-19-17-32(2,3)34-24-11-10-23-29(28(19)24)27(37-26-13-12-25(35)31(36-4)30(23)26)16-20-7-5-8-21(15-20)22-9-6-14-33-18-22/h5-18,24,28,34-35H,1-4H3/b27-16-
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1.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50338317
PNG
((+/-)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramet...)
Show SMILES CCO\N=C\c1c(cc(C)c2NC(C)(C)[C@H](O)[C@@H](C)c12)-c1cccc2cc[nH]c12 |r|
Show InChI InChI=1S/C24H29N3O2/c1-6-29-26-13-19-18(17-9-7-8-16-10-11-25-22(16)17)12-14(2)21-20(19)15(3)23(28)24(4,5)27-21/h7-13,15,23,25,27-28H,6H2,1-5H3/b26-13+/t15-,23+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from GR


Bioorg Med Chem Lett 21: 1697-700 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.093
BindingDB Entry DOI: 10.7270/Q2639Q12
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50340668
PNG
(CHEMBL1762207 | methyl 2-(5,7-difluoro-2,2-dimethy...)
Show SMILES COC(=O)C(C)(C)O\N=C1/CC(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2c(C)c[nH]c12 |(4.69,-42.49,;3.36,-43.25,;2.03,-42.48,;2.04,-40.94,;.7,-43.24,;-.63,-42.46,;.68,-41.7,;.69,-44.77,;-.65,-45.53,;-.66,-47.07,;.67,-47.85,;.66,-49.4,;1.98,-48.62,;1.98,-50.16,;-.68,-50.15,;-2.01,-49.38,;-3.33,-50.13,;-4.66,-49.36,;-5.99,-50.12,;-4.65,-47.82,;-3.32,-47.06,;-3.32,-45.52,;-1.99,-47.83,;-5.97,-47.05,;-5.97,-45.5,;-7.31,-44.73,;-8.64,-45.5,;-8.65,-47.04,;-9.8,-48.08,;-11.13,-47.3,;-9.17,-49.49,;-7.63,-49.33,;-7.31,-47.82,)|
Show InChI InChI=1S/C25H27F2N3O3/c1-13-12-28-22-14(13)8-7-9-15(22)19-16(26)10-17-20(21(19)27)18(11-24(2,3)29-17)30-33-25(4,5)23(31)32-6/h7-10,12,28-29H,11H2,1-6H3/b30-18+
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1.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor expressed in baculovirus


Bioorg Med Chem Lett 21: 1654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.104
BindingDB Entry DOI: 10.7270/Q21V5F8D
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214935
PNG
(5-fluoro-2-((Z)-(9-hydroxy-10-methoxy-2,2,4-trimet...)
Show SMILES COc1c(O)ccc2OC(=Cc3ccc(F)cc3CN=O)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:25.25,33.34,10.10,c:24,t:22,31|
Show InChI InChI=1S/C28H27FN2O4/c1-15-13-28(2,3)31-20-8-7-19-25(24(15)20)23(12-16-5-6-18(29)11-17(16)14-30-33)35-22-10-9-21(32)27(34-4)26(19)22/h5-13,20,24,31-32H,14H2,1-4H3
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1.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214933
PNG
((Z)-10-methoxy-2,2,4-trimethyl-5-((6-methylpyridin...)
Show SMILES COc1c(O)ccc2O\C(=C/c3cccc(C)n3)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:22.23,30.30,c:21,t:19,28|
Show InChI InChI=1S/C27H28N2O3/c1-15-14-27(3,4)29-19-10-9-18-24(23(15)19)22(13-17-8-6-7-16(2)28-17)32-21-12-11-20(30)26(31-5)25(18)21/h6-14,19,23,29-30H,1-5H3/b22-13-
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1.60n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50334054
PNG
((+/-)-(3R,4S)-5-chloro-6-(1H-indol-7-yl)-2,2,4,8-t...)
Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2c(C)cc(c(Cl)c12)-c1cccc2cc[nH]c12 |r|
Show InChI InChI=1S/C21H23ClN2O/c1-11-10-15(14-7-5-6-13-8-9-23-19(13)14)17(22)16-12(2)20(25)21(3,4)24-18(11)16/h5-10,12,20,23-25H,1-4H3/t12-,20+/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from GR


Bioorg Med Chem Lett 21: 1697-700 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.093
BindingDB Entry DOI: 10.7270/Q2639Q12
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214943
PNG
(10-methoxy-2,2,4-trimethyl-5-[1-o-tolyl-meth-(Z)-y...)
Show SMILES COc1c(O)ccc2O\C(=C/c3ccccc3C)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:22.22,30.31,c:21,t:19,28|
Show InChI InChI=1S/C28H29NO3/c1-16-8-6-7-9-18(16)14-23-25-19(26-22(32-23)13-12-21(30)27(26)31-5)10-11-20-24(25)17(2)15-28(3,4)29-20/h6-15,20,24,29-30H,1-5H3/b23-14-
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1.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214927
PNG
((Z)-5-(4-chlorobenzylidene)-10-methoxy-2,2,4-trime...)
Show SMILES COc1c(O)ccc2O\C(=C/c3ccc(Cl)cc3)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:22.22,30.31,c:21,t:19,28|
Show InChI InChI=1S/C27H26ClNO3/c1-15-14-27(2,3)29-19-10-9-18-24(23(15)19)22(13-16-5-7-17(28)8-6-16)32-21-12-11-20(30)26(31-4)25(18)21/h5-14,19,23,29-30H,1-4H3/b22-13-
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1.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50334054
PNG
((+/-)-(3R,4S)-5-chloro-6-(1H-indol-7-yl)-2,2,4,8-t...)
Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2c(C)cc(c(Cl)c12)-c1cccc2cc[nH]c12 |r|
Show InChI InChI=1S/C21H23ClN2O/c1-11-10-15(14-7-5-6-13-8-9-23-19(13)14)17(22)16-12(2)20(25)21(3,4)24-18(11)16/h5-10,12,20,23-25H,1-4H3/t12-,20+/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor expressed in baculovirus


Bioorg Med Chem Lett 21: 168-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.047
BindingDB Entry DOI: 10.7270/Q2VX0GRB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50338325
PNG
((+/-)-(3R,4S)-7-chloro-6-(1H-indol-7-yl)-2,2,4,8-t...)
Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2c(C)c(Cl)c(cc12)-c1cccc2cc[nH]c12 |r|
Show InChI InChI=1S/C21H23ClN2O/c1-11-15-10-16(14-7-5-6-13-8-9-23-19(13)14)17(22)12(2)18(15)24-21(3,4)20(11)25/h5-11,20,23-25H,1-4H3/t11-,20+/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from GR


Bioorg Med Chem Lett 21: 1697-700 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.093
BindingDB Entry DOI: 10.7270/Q2639Q12
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214945
PNG
(10-methoxy-2,2,4-trimethyl-5-[1-p-tolyl-meth-(Z)-y...)
Show SMILES COc1c(O)ccc2O\C(=C/c3ccc(C)cc3)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:22.22,30.31,c:21,t:19,28|
Show InChI InChI=1S/C28H29NO3/c1-16-6-8-18(9-7-16)14-23-25-19(26-22(32-23)13-12-21(30)27(26)31-5)10-11-20-24(25)17(2)15-28(3,4)29-20/h6-15,20,24,29-30H,1-5H3/b23-14-
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1.90n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214937
PNG
((Z)-5-(4-ethylbenzylidene)-10-methoxy-2,2,4-trimet...)
Show SMILES CCc1ccc(\C=C2/Oc3ccc(O)c(OC)c3C3=C2C2C(NC(C)(C)C=C2C)C=C3)cc1 |w:21.31,20.21,c:19,28,32|
Show InChI InChI=1S/C29H31NO3/c1-6-18-7-9-19(10-8-18)15-24-26-20(27-23(33-24)14-13-22(31)28(27)32-5)11-12-21-25(26)17(2)16-29(3,4)30-21/h7-16,21,25,30-31H,6H2,1-5H3/b24-15-
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1.90n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50340664
PNG
(6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2-dimeth...)
Show SMILES CC(C)(C)O\N=C1/CC(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2c(Cl)c[nH]c12 |(33.41,-19.38,;32.08,-20.14,;30.75,-19.36,;32.06,-18.6,;32.07,-21.68,;30.73,-22.44,;30.72,-23.97,;32.06,-24.76,;32.04,-26.3,;33.36,-25.52,;33.36,-27.06,;30.7,-27.06,;29.38,-26.28,;28.05,-27.03,;26.73,-26.26,;25.39,-27.03,;26.73,-24.73,;28.06,-23.96,;28.06,-22.42,;29.39,-24.74,;25.41,-23.95,;25.41,-22.41,;24.07,-21.63,;22.74,-22.41,;22.73,-23.95,;21.58,-24.98,;20.25,-24.21,;22.21,-26.39,;23.75,-26.23,;24.07,-24.72,)|
Show InChI InChI=1S/C23H24ClF2N3O/c1-22(2,3)30-29-17-10-23(4,5)28-16-9-15(25)18(20(26)19(16)17)13-8-6-7-12-14(24)11-27-21(12)13/h6-9,11,27-28H,10H2,1-5H3/b29-17+
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2n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor expressed in baculovirus


Bioorg Med Chem Lett 21: 1654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.104
BindingDB Entry DOI: 10.7270/Q21V5F8D
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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2.10 -46.0 1.40n/a 0.200n/an/a7.54



Ligand Pharmaceuticals Inc.



Assay Description
Competitive Ligand Binding Assay- The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd) where [L] is the...


J Med Chem 50: 4699-709 (2007)


Article DOI: 10.1021/jm070370z
BindingDB Entry DOI: 10.7270/Q2T151XT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50338733
PNG
((+/-)-(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-diflu...)
Show SMILES CNC(=O)O[C@@H]1[C@@H](C)c2c(F)c(c(F)cc2NC1(C)C)-c1cccc2c(Cl)c[nH]c12 |r,wU:5.4,wD:6.6,(8.99,-9.44,;7.66,-8.67,;6.32,-9.44,;6.32,-10.98,;4.99,-8.66,;3.65,-9.43,;2.31,-8.65,;2.31,-7.11,;.98,-9.43,;-.35,-8.66,;-.36,-7.12,;-1.68,-9.43,;-1.68,-10.98,;-3.02,-11.75,;-.35,-11.75,;.98,-10.97,;2.31,-11.74,;3.65,-10.98,;5.19,-10.97,;3.64,-12.51,;-3.02,-8.66,;-3.01,-7.12,;-4.34,-6.35,;-5.68,-7.12,;-5.67,-8.68,;-6.8,-9.72,;-8.31,-9.41,;-6.16,-11.11,;-4.64,-10.93,;-4.34,-9.43,)|
Show InChI InChI=1S/C22H22ClF2N3O2/c1-10-16-15(28-22(2,3)20(10)30-21(29)26-4)8-14(24)17(18(16)25)12-7-5-6-11-13(23)9-27-19(11)12/h5-10,20,27-28H,1-4H3,(H,26,29)/t10-,20+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from GR


Bioorg Med Chem Lett 21: 1658-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50340665
PNG
(5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-y...)
Show SMILES Cc1c[nH]c2c(cccc12)-c1c(F)cc2NC(C)(C)C\C(=N/OC(C)(C)C)c2c1F |(3.75,-23.11,;5.09,-23.89,;5.72,-25.3,;7.25,-25.14,;7.58,-23.63,;8.91,-22.86,;8.91,-21.31,;7.58,-20.54,;6.25,-21.31,;6.24,-22.85,;10.24,-23.63,;10.23,-25.17,;8.9,-25.94,;11.55,-25.94,;12.88,-25.19,;14.21,-25.96,;15.55,-25.21,;16.87,-24.43,;16.87,-25.97,;15.56,-23.67,;14.23,-22.88,;14.24,-21.34,;15.58,-20.58,;15.58,-19.05,;16.92,-18.29,;14.26,-18.27,;15.57,-17.51,;12.9,-23.64,;11.57,-22.87,;11.57,-21.33,)|
Show InChI InChI=1S/C24H27F2N3O/c1-13-12-27-22-14(13)8-7-9-15(22)19-16(25)10-17-20(21(19)26)18(11-24(5,6)28-17)29-30-23(2,3)4/h7-10,12,27-28H,11H2,1-6H3/b29-18+
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2.20n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor expressed in baculovirus


Bioorg Med Chem Lett 21: 1654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.104
BindingDB Entry DOI: 10.7270/Q21V5F8D
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50338322
PNG
((+/-)-(3R,4S)-5-fluoro-6-(1H-indol-7-yl)-2,2,4,8-t...)
Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2c(C)cc(c(F)c12)-c1cccc2cc[nH]c12 |r|
Show InChI InChI=1S/C21H23FN2O/c1-11-10-15(14-7-5-6-13-8-9-23-19(13)14)17(22)16-12(2)20(25)21(3,4)24-18(11)16/h5-10,12,20,23-25H,1-4H3/t12-,20+/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from GR


Bioorg Med Chem Lett 21: 1697-700 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.093
BindingDB Entry DOI: 10.7270/Q2639Q12
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214947
PNG
((Z)-5-fluoro-2-((9-hydroxy-10-methoxy-2,2,4-trimet...)
Show SMILES COc1c(O)ccc2O\C(=C/c3ccc(F)cc3C(=O)N(C)C)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:27.27,35.36,c:26,t:24,33|
Show InChI InChI=1S/C30H31FN2O4/c1-16-15-30(2,3)32-21-10-9-19-26(25(16)21)24(37-23-12-11-22(34)28(36-6)27(19)23)13-17-7-8-18(31)14-20(17)29(35)33(4)5/h7-15,21,25,32,34H,1-6H3/b24-13-
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2.40n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50338305
PNG
((+/-)-(3R,4S)-7,8-difluoro-6-(1H-indol-7-yl)-2,2,4...)
Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2c(F)c(F)c(cc12)-c1cccc2cc[nH]c12 |r|
Show InChI InChI=1S/C20H20F2N2O/c1-10-13-9-14(12-6-4-5-11-7-8-23-17(11)12)15(21)16(22)18(13)24-20(2,3)19(10)25/h4-10,19,23-25H,1-3H3/t10-,19+/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from GR


Bioorg Med Chem Lett 21: 1697-700 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.093
BindingDB Entry DOI: 10.7270/Q2639Q12
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214944
PNG
(10-methoxy-2,2,4-trimethyl-5-[1-m-tolyl-meth-(Z)-y...)
Show SMILES COc1c(O)ccc2O\C(=C/c3cccc(C)c3)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:22.22,30.31,c:21,t:19,28|
Show InChI InChI=1S/C28H29NO3/c1-16-7-6-8-18(13-16)14-23-25-19(26-22(32-23)12-11-21(30)27(26)31-5)9-10-20-24(25)17(2)15-28(3,4)29-20/h6-15,20,24,29-30H,1-5H3/b23-14-
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2.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50338324
PNG
((+/-)-(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4...)
Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(14.53,-20.63,;14.54,-22.18,;15.87,-22.97,;17.22,-22.22,;15.85,-24.51,;15.83,-26.05,;17.38,-24.51,;14.5,-25.26,;13.19,-24.48,;11.84,-25.24,;10.52,-24.45,;9.17,-25.2,;10.55,-22.91,;11.88,-22.15,;11.9,-20.61,;13.21,-22.94,;9.22,-22.12,;7.88,-22.87,;6.56,-22.08,;6.58,-20.54,;7.92,-19.79,;8.26,-18.29,;9.79,-18.15,;10.4,-19.56,;9.24,-20.58,)|
Show InChI InChI=1S/C20H20F2N2O/c1-10-15-14(24-20(2,3)19(10)25)9-13(21)16(17(15)22)12-6-4-5-11-7-8-23-18(11)12/h4-10,19,23-25H,1-3H3/t10-,19+/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from GR


Bioorg Med Chem Lett 21: 1658-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.106
BindingDB Entry DOI: 10.7270/Q2VQ32Z4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50338324
PNG
((+/-)-(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4...)
Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(14.53,-20.63,;14.54,-22.18,;15.87,-22.97,;17.22,-22.22,;15.85,-24.51,;15.83,-26.05,;17.38,-24.51,;14.5,-25.26,;13.19,-24.48,;11.84,-25.24,;10.52,-24.45,;9.17,-25.2,;10.55,-22.91,;11.88,-22.15,;11.9,-20.61,;13.21,-22.94,;9.22,-22.12,;7.88,-22.87,;6.56,-22.08,;6.58,-20.54,;7.92,-19.79,;8.26,-18.29,;9.79,-18.15,;10.4,-19.56,;9.24,-20.58,)|
Show InChI InChI=1S/C20H20F2N2O/c1-10-15-14(24-20(2,3)19(10)25)9-13(21)16(17(15)22)12-6-4-5-11-7-8-23-18(11)12/h4-10,19,23-25H,1-3H3/t10-,19+/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from GR


Bioorg Med Chem Lett 21: 1697-700 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.093
BindingDB Entry DOI: 10.7270/Q2639Q12
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214946
PNG
((Z)-5-(2-methyl-3-(trifluoromethyl)benzylidene)-10...)
Show SMILES COc1c(O)ccc2O\C(=C/c3cccc(c3C)C(F)(F)F)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:26.26,34.35,c:25,t:23,32|
Show InChI InChI=1S/C29H28F3NO3/c1-15-14-28(3,4)33-20-10-9-18-25(24(15)20)23(36-22-12-11-21(34)27(35-5)26(18)22)13-17-7-6-8-19(16(17)2)29(30,31)32/h6-14,20,24,33-34H,1-5H3/b23-13-
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2.60n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214938
PNG
((Z)-5-(4-methoxybenzylidene)-10-methoxy-2,2,4-trim...)
Show SMILES COc1ccc(\C=C2/Oc3ccc(O)c(OC)c3C3=C2C2C(NC(C)(C)C=C2C)C=C3)cc1 |w:21.31,20.21,c:19,28,32|
Show InChI InChI=1S/C28H29NO4/c1-16-15-28(2,3)29-20-11-10-19-25(24(16)20)23(14-17-6-8-18(31-4)9-7-17)33-22-13-12-21(30)27(32-5)26(19)22/h6-15,20,24,29-30H,1-5H3/b23-14-
PDB

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2.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50340663
PNG
(5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-y...)
Show SMILES CC(C)O\N=C1/CC(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2c(C)c[nH]c12 |(2.4,-30.12,;1.06,-30.88,;-.26,-30.1,;1.05,-32.41,;-.28,-33.17,;-.29,-34.71,;1.04,-35.49,;1.03,-37.04,;2.35,-36.26,;2.35,-37.8,;-.32,-37.79,;-1.64,-37.01,;-2.97,-37.77,;-4.29,-37,;-5.62,-37.76,;-4.28,-35.46,;-2.96,-34.69,;-2.95,-33.16,;-1.63,-35.47,;-5.61,-34.69,;-5.61,-33.14,;-6.94,-32.37,;-8.27,-33.14,;-8.28,-34.68,;-9.43,-35.71,;-10.77,-34.94,;-8.8,-37.13,;-7.27,-36.96,;-6.94,-35.45,)|
Show InChI InChI=1S/C23H25F2N3O/c1-12(2)29-28-18-10-23(4,5)27-17-9-16(24)19(21(25)20(17)18)15-8-6-7-14-13(3)11-26-22(14)15/h6-9,11-12,26-27H,10H2,1-5H3/b28-18+
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2.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor expressed in baculovirus


Bioorg Med Chem Lett 21: 1654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.104
BindingDB Entry DOI: 10.7270/Q21V5F8D
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50214936
PNG
((Z)-5-(3-(trifluoromethyl)benzylidene)-10-methoxy-...)
Show SMILES COc1c(O)ccc2O\C(=C/c3cccc(c3)C(F)(F)F)C3=C(C=CC4NC(C)(C)C=C(C)C34)c12 |w:25.25,33.34,c:24,t:22,31|
Show InChI InChI=1S/C28H26F3NO3/c1-15-14-27(2,3)32-19-9-8-18-24(23(15)19)22(13-16-6-5-7-17(12-16)28(29,30)31)35-21-11-10-20(33)26(34-4)25(18)21/h5-14,19,23,32-33H,1-4H3/b22-13-
PDB

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2.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dexamethasone from glucocorticoid receptor


Bioorg Med Chem Lett 17: 4158-62 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.062
BindingDB Entry DOI: 10.7270/Q2DF6QXW
More data for this
Ligand-Target Pair
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