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Compile Data Set for Download or QSAR

Found 343 hits with Last Name = 'vassar' and Initial = 'a'   
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
BDBM50338729
PNG
((+/-)-(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4...)
Show SMILES C[C@@H]1[C@@H](OC(=O)Nc2ccc(cc2)C(C)=O)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(-.28,-33.91,;-.28,-35.45,;1.06,-36.23,;2.39,-35.46,;3.72,-36.23,;3.72,-37.77,;5.06,-35.47,;6.39,-36.24,;6.38,-37.78,;7.71,-38.55,;9.05,-37.78,;9.05,-36.24,;7.72,-35.47,;10.38,-38.56,;11.72,-37.79,;10.38,-40.1,;1.05,-37.77,;2.59,-37.77,;1.04,-39.31,;-.29,-38.54,;-1.62,-37.77,;-2.95,-38.54,;-4.28,-37.77,;-5.62,-38.54,;-4.28,-36.23,;-2.95,-35.46,;-2.96,-33.92,;-1.62,-36.22,;-5.61,-35.46,;-5.61,-33.92,;-6.94,-33.15,;-8.28,-33.92,;-8.27,-35.48,;-9.4,-36.51,;-8.76,-37.9,;-7.24,-37.73,;-6.94,-36.23,)|
Show InChI InChI=1S/C29H27F2N3O3/c1-15-23-22(14-21(30)24(25(23)31)20-7-5-6-18-12-13-32-26(18)20)34-29(3,4)27(15)37-28(36)33-19-10-8-17(9-11-19)16(2)35/h5-15,27,32,34H,1-4H3,(H,33,36)/t15-,27+/m0/s1
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2.90n/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))
BDBM50338732
PNG
((+/-)-(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4...)
Show SMILES CNC(=O)O[C@@H]1[C@@H](C)c2c(NC1(C)C)cc(F)c(c2F)-c1cccc2cc[nH]c12 |r,wU:5.4,wD:6.6,(14.22,-7.79,;12.89,-7.01,;11.56,-7.78,;11.55,-9.32,;10.22,-7.01,;8.89,-7.77,;7.55,-7,;7.55,-5.46,;6.22,-7.77,;6.21,-9.32,;7.54,-10.09,;8.89,-9.32,;9.65,-10.66,;10.43,-9.33,;4.88,-10.09,;3.55,-9.32,;2.22,-10.09,;3.55,-7.78,;4.88,-7.01,;4.88,-5.47,;2.22,-7.01,;2.22,-5.47,;.89,-4.7,;-.44,-5.47,;-.44,-7.02,;-1.57,-8.06,;-.93,-9.45,;.59,-9.28,;.9,-7.78,)|
Show InChI InChI=1S/C22H23F2N3O2/c1-11-16-15(27-22(2,3)20(11)29-21(28)25-4)10-14(23)17(18(16)24)13-7-5-6-12-8-9-26-19(12)13/h5-11,20,26-27H,1-4H3,(H,25,28)/t11-,20+/m0/s1
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3n/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))
BDBM50338307
PNG
((+/-)-(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethy...)
Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2c(C)c(C=C)c(cc12)-c1cccc2cc[nH]c12 |r|
Show InChI InChI=1S/C23H26N2O/c1-6-16-13(2)20-18(14(3)22(26)23(4,5)25-20)12-19(16)17-9-7-8-15-10-11-24-21(15)17/h6-12,14,22,24-26H,1H2,2-5H3/t14-,22+/m0/s1
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3.10n/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))
BDBM50338315
PNG
((+/-)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramet...)
Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2c(C)cc(c(\C=N\OCc3ccccc3)c12)-c1cccc2cc[nH]c12 |r|
Show InChI InChI=1S/C29H31N3O2/c1-18-15-23(22-12-8-11-21-13-14-30-27(21)22)24(16-31-34-17-20-9-6-5-7-10-20)25-19(2)28(33)29(3,4)32-26(18)25/h5-16,19,28,30,32-33H,17H2,1-4H3/b31-16+/t19-,28+/m0/s1
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3.5n/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))
BDBM50340661
PNG
(CHEMBL1760023 | rac-5,7-difluoro-3-hydroxy-2,2-dim...)
Show SMILES CO\N=C1/C(O)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2c(C)c[nH]c12 |(1.85,6.27,;1.84,4.74,;.5,3.98,;.49,2.44,;1.82,1.66,;3.16,2.41,;1.81,.12,;3.13,.9,;3.13,-.65,;.47,-.64,;-.85,.14,;-2.18,-.62,;-3.5,.15,;-4.84,-.61,;-3.5,1.69,;-2.17,2.46,;-2.17,3.99,;-.84,1.68,;-4.82,2.47,;-4.82,4.01,;-6.16,4.79,;-7.49,4.01,;-7.5,2.47,;-8.64,1.44,;-9.98,2.21,;-8.02,.03,;-6.48,.19,;-6.16,1.7,)|
Show InChI InChI=1S/C21H21F2N3O2/c1-10-9-24-18-11(10)6-5-7-12(18)15-13(22)8-14-16(17(15)23)19(26-28-4)20(27)21(2,3)25-14/h5-9,20,24-25,27H,1-4H3/b26-19-
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3.80n/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))
BDBM50338736
PNG
((+/-)-(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-diflu...)
Show SMILES C[C@@H]1[C@@H](OC(=O)NC2CCCCC2)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2c(Cl)c[nH]c12 |r,wU:2.2,wD:1.0,(9.67,-11.46,;9.67,-13,;11.01,-13.78,;12.35,-13.01,;13.68,-13.79,;13.68,-15.33,;15.01,-13.02,;16.35,-13.79,;16.33,-15.33,;17.66,-16.1,;19,-15.34,;19,-13.8,;17.67,-13.02,;11.01,-15.33,;11.77,-16.66,;12.55,-15.33,;9.67,-16.09,;8.34,-15.32,;7.01,-16.1,;5.67,-15.33,;4.34,-16.1,;5.68,-13.78,;7,-13.01,;7,-11.47,;8.34,-13.78,;4.34,-13.01,;4.35,-11.47,;3.02,-10.7,;1.68,-11.47,;1.69,-13.03,;.56,-14.06,;-.95,-13.76,;1.19,-15.46,;2.71,-15.28,;3.02,-13.78,)|
Show InChI InChI=1S/C27H30ClF2N3O2/c1-14-21-20(33-27(2,3)25(14)35-26(34)32-15-8-5-4-6-9-15)12-19(29)22(23(21)30)17-11-7-10-16-18(28)13-31-24(16)17/h7,10-15,25,31,33H,4-6,8-9H2,1-3H3,(H,32,34)/t14-,25+/m0/s1
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4.30n/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: 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))
BDBM18626
PNG
((18Z)-12-methoxy-3,5,5-trimethyl-18-({3-[(2E)-pent...)
Show SMILES CC\C=C(/C)c1ccsc1\C=C1/Oc2ccc(O)c(OC)c2-c2ccc3NC(C)(C)C=C(C)c3c12 |t:32|
Show InChI InChI=1S/C30H31NO3S/c1-7-8-17(2)19-13-14-35-25(19)15-24-27-20(28-23(34-24)12-11-22(32)29(28)33-6)9-10-21-26(27)18(3)16-30(4,5)31-21/h8-16,31-32H,7H2,1-6H3/b17-8+,24-15-
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4.40 -44.3 6.10n/a 0.5n/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))
BDBM50338304
PNG
((+/-)-(3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,...)
Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2c(F)c(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(12.83,-9.68,;12.84,-11.23,;14.17,-12.02,;15.51,-11.27,;14.15,-13.57,;14.13,-15.1,;15.68,-13.56,;12.8,-14.31,;11.48,-13.53,;10.14,-14.29,;10.12,-15.83,;8.81,-13.5,;7.47,-14.25,;8.84,-11.96,;10.18,-11.21,;10.19,-9.66,;11.5,-11.99,;7.52,-11.17,;6.18,-11.92,;4.85,-11.13,;4.88,-9.59,;6.21,-8.85,;6.55,-7.34,;8.09,-7.2,;8.7,-8.62,;7.54,-9.63,)|
Show InChI InChI=1S/C20H19F3N2O/c1-9-12-14(21)13(11-6-4-5-10-7-8-24-17(10)11)15(22)16(23)18(12)25-20(2,3)19(9)26/h4-9,19,24-26H,1-3H3/t9-,19+/m0/s1
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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))
BDBM50338728
PNG
((3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trime...)
Show SMILES C[C@@H]1[C@@H](OC(=O)Nc2ccc(cc2)N(C)C)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(23.84,-25.58,;23.84,-27.12,;25.18,-27.9,;26.52,-27.14,;27.85,-27.91,;27.85,-29.45,;29.19,-27.14,;30.52,-27.92,;30.51,-29.46,;31.84,-30.23,;33.18,-29.46,;33.18,-27.91,;31.85,-27.15,;34.51,-30.23,;34.51,-31.77,;35.85,-29.47,;25.18,-29.45,;26.72,-29.45,;25.17,-30.99,;23.84,-30.22,;22.51,-29.45,;21.18,-30.22,;19.84,-29.45,;18.51,-30.22,;19.85,-27.91,;21.18,-27.14,;21.17,-25.6,;22.51,-27.9,;18.51,-27.14,;18.52,-25.6,;17.19,-24.83,;15.85,-25.6,;15.86,-27.15,;14.73,-28.19,;15.36,-29.58,;16.89,-29.41,;17.19,-27.91,)|
Show InChI InChI=1S/C29H30F2N4O2/c1-16-23-22(15-21(30)24(25(23)31)20-8-6-7-17-13-14-32-26(17)20)34-29(2,3)27(16)37-28(36)33-18-9-11-19(12-10-18)35(4)5/h6-16,27,32,34H,1-5H3,(H,33,36)/t16-,27+/m0/s1
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5.10n/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))
BDBM19190
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |r,c:27,t:23|
Show InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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5.30n/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))
BDBM19190
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |r,c:27,t:23|
Show InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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5.30n/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))
BDBM19190
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |r,c:27,t:23|
Show InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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5.30n/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: 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))
BDBM50340669
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/OCc3ccccc3)c2c1F |(21.48,-35.88,;22.81,-36.65,;23.44,-38.07,;24.98,-37.9,;25.3,-36.39,;26.64,-35.62,;26.64,-34.08,;25.3,-33.3,;23.97,-34.08,;23.96,-35.62,;27.96,-36.4,;27.96,-37.94,;26.63,-38.7,;29.28,-38.71,;30.61,-37.96,;31.94,-38.73,;33.28,-37.98,;34.6,-37.2,;34.6,-38.74,;33.29,-36.43,;31.96,-35.65,;31.97,-34.11,;33.31,-33.35,;33.32,-31.81,;34.65,-31.05,;35.97,-31.83,;37.31,-31.07,;37.32,-29.53,;35.98,-28.76,;34.65,-29.52,;30.62,-36.41,;29.29,-35.63,;29.3,-34.1,)|
Show InChI InChI=1S/C27H25F2N3O/c1-16-14-30-26-18(16)10-7-11-19(26)23-20(28)12-21-24(25(23)29)22(13-27(2,3)31-21)32-33-15-17-8-5-4-6-9-17/h4-12,14,30-31H,13,15H2,1-3H3/b32-22+
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5.80n/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))
BDBM50338316
PNG
((+/-)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramet...)
Show SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2c(C)cc(c(\C=N\OC(C)(C)C)c12)-c1cccc2cc[nH]c12 |r|
Show InChI InChI=1S/C26H33N3O2/c1-15-13-19(18-10-8-9-17-11-12-27-23(17)18)20(14-28-31-25(3,4)5)21-16(2)24(30)26(6,7)29-22(15)21/h8-14,16,24,27,29-30H,1-7H3/b28-14+/t16-,24+/m0/s1
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6n/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))
BDBM50338737
PNG
((3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trime...)
Show SMILES C[C@@H]1[C@@H](OC(=O)Nc2ccccc2)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |r,wU:2.2,wD:1.0,(20.74,-34.66,;20.74,-36.2,;22.08,-36.98,;23.42,-36.22,;24.75,-36.99,;24.75,-38.53,;26.09,-36.22,;27.42,-37,;27.41,-38.54,;28.74,-39.31,;30.08,-38.54,;30.08,-37,;28.75,-36.23,;22.08,-38.53,;23.62,-38.53,;22.07,-40.07,;20.74,-39.3,;19.41,-38.53,;18.08,-39.3,;16.74,-38.53,;15.41,-39.3,;16.74,-36.99,;18.07,-36.22,;18.07,-34.68,;19.41,-36.98,;15.41,-36.22,;15.42,-34.68,;14.08,-33.91,;12.75,-34.68,;12.76,-36.23,;11.63,-37.27,;12.26,-38.66,;13.78,-38.49,;14.09,-36.99,)|
Show InChI InChI=1S/C27H25F2N3O2/c1-15-21-20(32-27(2,3)25(15)34-26(33)31-17-9-5-4-6-10-17)14-19(28)22(23(21)29)18-11-7-8-16-12-13-30-24(16)18/h4-15,25,30,32H,1-3H3,(H,31,33)/t15-,25+/m0/s1
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6.20n/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))
BDBM50338741
PNG
((3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,...)
Show SMILES COc1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(F)c(c(F)cc3NC2(C)C)-c2cccc3c(Cl)c[nH]c23)cc1Cl |r,wU:10.9,wD:11.11,(36.62,-.13,;35.28,-.9,;33.95,-.12,;32.61,-.89,;31.28,-.12,;31.29,1.42,;29.96,2.19,;28.62,1.43,;28.62,-.11,;27.29,2.2,;25.95,1.43,;24.61,2.21,;24.61,3.75,;23.28,1.44,;21.95,2.2,;21.94,3.74,;20.62,1.43,;20.61,-.11,;19.28,-.88,;21.95,-.88,;23.28,-.11,;24.61,-.88,;25.95,-.11,;27.49,-.11,;25.94,-1.65,;19.28,2.2,;19.29,3.74,;17.96,4.51,;16.62,3.74,;16.63,2.18,;15.5,1.15,;13.99,1.46,;16.13,-.24,;17.66,-.07,;17.96,1.43,;32.62,2.19,;33.95,1.42,;35.28,2.19,)|
Show InChI InChI=1S/C28H25Cl2F2N3O3/c1-13-22-20(11-19(31)23(24(22)32)16-7-5-6-15-18(30)12-33-25(15)16)35-28(2,3)26(13)38-27(36)34-14-8-9-21(37-4)17(29)10-14/h5-13,26,33,35H,1-4H3,(H,34,36)/t13-,26+/m0/s1
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6.70n/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: 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))
BDBM50338734
PNG
((+/-)-(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-diflu...)
Show SMILES C[C@@H]1[C@@H](OC(=O)NCc2ccccc2)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2c(Cl)c[nH]c12 |r,wU:2.2,wD:1.0,(22.89,-7.03,;22.89,-8.57,;24.23,-9.35,;25.56,-8.58,;26.89,-9.35,;26.89,-10.89,;28.23,-8.59,;29.56,-9.36,;30.9,-8.59,;32.22,-9.37,;33.56,-8.61,;33.56,-7.06,;32.22,-6.29,;30.89,-7.06,;24.22,-10.89,;25.76,-10.89,;24.21,-12.43,;22.88,-11.66,;21.55,-10.89,;20.22,-11.66,;18.89,-10.89,;17.55,-11.66,;18.89,-9.35,;20.22,-8.58,;20.21,-7.04,;21.55,-9.34,;17.56,-8.58,;17.56,-7.04,;16.23,-6.27,;14.89,-7.04,;14.9,-8.6,;13.77,-9.63,;12.26,-9.32,;14.41,-11.02,;15.93,-10.85,;16.23,-9.35,)|
Show InChI InChI=1S/C28H26ClF2N3O2/c1-15-22-21(34-28(2,3)26(15)36-27(35)33-13-16-8-5-4-6-9-16)12-20(30)23(24(22)31)18-11-7-10-17-19(29)14-32-25(17)18/h4-12,14-15,26,32,34H,13H2,1-3H3,(H,33,35)/t15-,26+/m0/s1
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6.80n/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: 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))
BDBM50338318
PNG
((+/-)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramet...)
Show SMILES CO\N=C\c1c(cc(C)c2NC(C)(C)[C@H](O)[C@@H](C)c12)-c1cccc2cc[nH]c12 |r|
Show InChI InChI=1S/C23H27N3O2/c1-13-11-17(16-8-6-7-15-9-10-24-21(15)16)18(12-25-28-5)19-14(2)22(27)23(3,4)26-20(13)19/h6-12,14,22,24,26-27H,1-5H3/b25-12+/t14-,22+/m0/s1
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6.90n/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))
BDBM50340667
PNG
(5,7-difluoro-6-(1H-indol-7-yl)-2,2-dimethyl-2,3-di...)
Show SMILES CC(C)(C)O\N=C1/CC(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |(1.19,-17.96,;-.14,-18.72,;-1.46,-17.95,;-.15,-17.18,;-.15,-20.26,;-1.48,-21.02,;-1.49,-22.55,;-.16,-23.34,;-.18,-24.88,;1.14,-24.1,;1.14,-25.65,;-1.52,-25.64,;-2.84,-24.86,;-4.17,-25.62,;-5.49,-24.85,;-6.82,-25.61,;-5.49,-23.31,;-4.16,-22.54,;-4.16,-21,;-2.83,-23.32,;-6.81,-22.53,;-6.81,-20.99,;-8.15,-20.21,;-9.48,-20.99,;-9.49,-22.53,;-10.63,-23.56,;-10.01,-24.97,;-8.47,-24.81,;-8.15,-23.3,)|
Show InChI InChI=1S/C23H25F2N3O/c1-22(2,3)29-28-17-12-23(4,5)27-16-11-15(24)18(20(25)19(16)17)14-8-6-7-13-9-10-26-21(13)14/h6-11,26-27H,12H2,1-5H3/b28-17+
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7n/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))
BDBM50340672
PNG
(5,7-difluoro-6-(1H-indol-7-yl)-2,2-dimethyl-2,3-di...)
Show SMILES CO\N=C1/CC(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2cc[nH]c12 |(14.42,-7.34,;14.41,-8.88,;13.08,-9.64,;13.07,-11.17,;14.4,-11.96,;14.39,-13.5,;15.71,-12.72,;15.71,-14.26,;13.04,-14.26,;11.72,-13.48,;10.39,-14.23,;9.07,-13.46,;7.74,-14.23,;9.08,-11.93,;10.4,-11.16,;10.41,-9.62,;11.73,-11.94,;7.75,-11.15,;7.75,-9.61,;6.41,-8.83,;5.08,-9.61,;5.08,-11.15,;3.93,-12.18,;4.56,-13.59,;6.09,-13.43,;6.41,-11.92,)|
Show InChI InChI=1S/C20H19F2N3O/c1-20(2)10-15(25-26-3)17-14(24-20)9-13(21)16(18(17)22)12-6-4-5-11-7-8-23-19(11)12/h4-9,23-24H,10H2,1-3H3/b25-15+
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7n/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
Mineralocorticoid 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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7.20n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.



Assay Description
The procedure for the cross reactivity receptor binding assays was using baculovirus-expressed receptors. After correcting for nonspecific binding, I...


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))
BDBM50338738
PNG
((3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,...)
Show SMILES C[C@@H]1[C@@H](OC(=O)Nc2ccccc2)C(C)(C)Nc2cc(F)c(c(F)c12)-c1cccc2c(Cl)c[nH]c12 |r,wU:2.2,wD:1.0,(1.33,-45.61,;1.33,-47.15,;2.67,-47.93,;4.01,-47.16,;5.34,-47.94,;5.34,-49.48,;6.68,-47.17,;8.01,-47.94,;8,-49.48,;9.33,-50.26,;10.67,-49.49,;10.67,-47.94,;9.34,-47.18,;2.67,-49.48,;4.21,-49.47,;2.66,-51.01,;1.33,-50.24,;-0,-49.47,;-1.33,-50.25,;-2.66,-49.48,;-4,-50.25,;-2.66,-47.93,;-1.33,-47.16,;-1.34,-45.62,;0,-47.93,;-4,-47.16,;-3.99,-45.62,;-5.32,-44.85,;-6.66,-45.62,;-6.65,-47.18,;-7.78,-48.22,;-9.29,-47.91,;-7.14,-49.61,;-5.62,-49.43,;-5.32,-47.93,)|
Show InChI InChI=1S/C27H24ClF2N3O2/c1-14-21-20(33-27(2,3)25(14)35-26(34)32-15-8-5-4-6-9-15)12-19(29)22(23(21)30)17-11-7-10-16-18(28)13-31-24(16)17/h4-14,25,31,33H,1-3H3,(H,32,34)/t14-,25+/m0/s1
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7.60n/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))
BDBM50338735
PNG
((+/-)-(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-diflu...)
Show SMILES CC(C)NC(=O)O[C@@H]1[C@@H](C)c2c(NC1(C)C)cc(F)c(c2F)-c1cccc2c(Cl)c[nH]c12 |r,wU:7.6,wD:8.8,(8.71,-22.74,;7.37,-23.51,;7.37,-25.05,;6.04,-22.73,;4.7,-23.5,;4.7,-25.04,;3.37,-22.73,;2.04,-23.49,;.7,-22.71,;.7,-21.17,;-.64,-23.49,;-.64,-25.04,;.69,-25.81,;2.03,-25.04,;3.57,-25.04,;2.02,-26.58,;-1.97,-25.81,;-3.3,-25.04,;-4.64,-25.81,;-3.3,-23.5,;-1.97,-22.73,;-1.98,-21.19,;-4.63,-22.73,;-4.63,-21.19,;-5.96,-20.42,;-7.3,-21.19,;-7.29,-22.74,;-8.42,-23.78,;-9.93,-23.47,;-7.78,-25.17,;-6.26,-25,;-5.96,-23.5,)|
Show InChI InChI=1S/C24H26ClF2N3O2/c1-11(2)29-23(31)32-22-12(3)18-17(30-24(22,4)5)9-16(26)19(20(18)27)14-8-6-7-13-15(25)10-28-21(13)14/h6-12,22,28,30H,1-5H3,(H,29,31)/t12-,22+/m0/s1
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7.80n/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: 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
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