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PubMed code 21880489

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50354852
PNG
(CHEMBL1834533)
Show SMILES C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1O[C@H](O[C@@]21C(=O)CO)c1ccc(Cc2ccccc2)cc1 |r,c:15,t:11|
Show InChI InChI=1S/C35H36F2O6/c1-32-13-12-23(39)15-26(32)27(36)16-25-24-17-30-35(29(41)19-38,33(24,2)18-28(40)34(25,32)37)43-31(42-30)22-10-8-21(9-11-22)14-20-6-4-3-5-7-20/h3-13,15,24-25,27-28,30-31,38,40H,14,16-19H2,1-2H3/t24-,25-,27-,28-,30+,31+,32-,33-,34-,35+/m0/s1
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n/an/an/an/a 0.780n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 5826-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.106
BindingDB Entry DOI: 10.7270/Q22V2GH4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50354857
PNG
(CHEMBL1834538)
Show SMILES C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1O[C@H](O[C@@]21C(=O)CO)c1ccc(Cc2ccc(O)cc2)cc1 |r,c:15,t:11|
Show InChI InChI=1S/C35H36F2O7/c1-32-12-11-23(40)14-26(32)27(36)15-25-24-16-30-35(29(42)18-38,33(24,2)17-28(41)34(25,32)37)44-31(43-30)21-7-3-19(4-8-21)13-20-5-9-22(39)10-6-20/h3-12,14,24-25,27-28,30-31,38-39,41H,13,15-18H2,1-2H3/t24-,25-,27-,28-,30+,31+,32-,33-,34-,35+/m0/s1
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n/an/an/an/a 0.380n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 5826-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.106
BindingDB Entry DOI: 10.7270/Q22V2GH4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50354851
PNG
(FLUTICASONE FUROATE | Veramyst)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF |r,c:12,t:8|
Show InChI InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
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n/an/an/an/a 0.490n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 5826-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.106
BindingDB Entry DOI: 10.7270/Q22V2GH4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50354853
PNG
(CHEMBL1834534)
Show SMILES C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1O[C@H](O[C@@]21C(=O)CO)c1ccc(Oc2ccccc2)cc1 |r,c:15,t:11|
Show InChI InChI=1S/C34H34F2O7/c1-31-13-12-20(38)14-25(31)26(35)15-24-23-16-29-34(28(40)18-37,32(23,2)17-27(39)33(24,31)36)43-30(42-29)19-8-10-22(11-9-19)41-21-6-4-3-5-7-21/h3-14,23-24,26-27,29-30,37,39H,15-18H2,1-2H3/t23-,24-,26-,27-,29+,30+,31-,32-,33-,34+/m0/s1
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n/an/an/an/a 0.430n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 5826-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.106
BindingDB Entry DOI: 10.7270/Q22V2GH4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50354849
PNG
(CCI-18781 | Cutivate | FLUTICASONE PROPIONATE | Fl...)
Show SMILES CCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)SCF |r,c:18,t:14|
Show InChI InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
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n/an/an/an/a 1.09n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 5826-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.106
BindingDB Entry DOI: 10.7270/Q22V2GH4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50354854
PNG
(CHEMBL1834535)
Show SMILES C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1O[C@H](O[C@@]21C(=O)CO)c1ccc(cc1)-c1ccccc1 |r,c:15,t:11|
Show InChI InChI=1S/C34H34F2O6/c1-31-13-12-22(38)14-25(31)26(35)15-24-23-16-29-34(28(40)18-37,32(23,2)17-27(39)33(24,31)36)42-30(41-29)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-14,23-24,26-27,29-30,37,39H,15-18H2,1-2H3/t23-,24-,26-,27-,29+,30+,31-,32-,33-,34+/m0/s1
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n/an/an/an/a 8.78n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 5826-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.106
BindingDB Entry DOI: 10.7270/Q22V2GH4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50354855
PNG
(CHEMBL1834536)
Show SMILES C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1O[C@H](O[C@@]21C(=O)CO)c1ccc(CN2CCOCC2)cc1 |r,c:15,t:11|
Show InChI InChI=1S/C33H39F2NO7/c1-30-8-7-21(38)13-24(30)25(34)14-23-22-15-28-33(27(40)18-37,31(22,2)16-26(39)32(23,30)35)43-29(42-28)20-5-3-19(4-6-20)17-36-9-11-41-12-10-36/h3-8,13,22-23,25-26,28-29,37,39H,9-12,14-18H2,1-2H3/t22-,23-,25-,26-,28+,29+,30-,31-,32-,33+/m0/s1
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n/an/an/an/a 0.710n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 5826-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.106
BindingDB Entry DOI: 10.7270/Q22V2GH4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50354860
PNG
(CHEMBL1834541)
Show SMILES C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1O[C@H](O[C@@]21C(=O)CO)c1ccc(CSc2ccccc2)cc1 |r,c:15,t:11|
Show InChI InChI=1S/C35H36F2O6S/c1-32-13-12-22(39)14-26(32)27(36)15-25-24-16-30-35(29(41)18-38,33(24,2)17-28(40)34(25,32)37)43-31(42-30)21-10-8-20(9-11-21)19-44-23-6-4-3-5-7-23/h3-14,24-25,27-28,30-31,38,40H,15-19H2,1-2H3/t24-,25-,27-,28-,30+,31+,32-,33-,34-,35+/m0/s1
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n/an/an/an/a 1.75n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 5826-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.106
BindingDB Entry DOI: 10.7270/Q22V2GH4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50354862
PNG
(CHEMBL1834543)
Show SMILES C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1O[C@H](O[C@@]21C(=O)CO)c1ccc(CSc2cccc(O)c2)cc1 |r,c:15,t:11|
Show InChI InChI=1S/C35H36F2O7S/c1-32-11-10-22(40)13-26(32)27(36)14-25-24-15-30-35(29(42)17-38,33(24,2)16-28(41)34(25,32)37)44-31(43-30)20-8-6-19(7-9-20)18-45-23-5-3-4-21(39)12-23/h3-13,24-25,27-28,30-31,38-39,41H,14-18H2,1-2H3/t24-,25-,27-,28-,30+,31+,32-,33-,34-,35+/m0/s1
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n/an/an/an/a 2.82n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 5826-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.106
BindingDB Entry DOI: 10.7270/Q22V2GH4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50354863
PNG
(CHEMBL1834544)
Show SMILES C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1O[C@H](O[C@@]21C(=O)CO)c1ccc(CSc2ccc(O)c(Cl)c2)cc1 |r,c:15,t:11|
Show InChI InChI=1S/C35H35ClF2O7S/c1-32-10-9-20(40)11-24(32)26(37)13-23-22-14-30-35(29(43)16-39,33(22,2)15-28(42)34(23,32)38)45-31(44-30)19-5-3-18(4-6-19)17-46-21-7-8-27(41)25(36)12-21/h3-12,22-23,26,28,30-31,39,41-42H,13-17H2,1-2H3/t22-,23-,26-,28-,30+,31+,32-,33-,34-,35+/m0/s1
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n/an/an/an/a 2.97n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 5826-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.106
BindingDB Entry DOI: 10.7270/Q22V2GH4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50354861
PNG
(CHEMBL1834542)
Show SMILES C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1O[C@H](O[C@@]21C(=O)CO)c1ccc(CSc2ccc(O)cc2)cc1 |r,c:15,t:11|
Show InChI InChI=1S/C35H36F2O7S/c1-32-12-11-22(40)13-26(32)27(36)14-25-24-15-30-35(29(42)17-38,33(24,2)16-28(41)34(25,32)37)44-31(43-30)20-5-3-19(4-6-20)18-45-23-9-7-21(39)8-10-23/h3-13,24-25,27-28,30-31,38-39,41H,14-18H2,1-2H3/t24-,25-,27-,28-,30+,31+,32-,33-,34-,35+/m0/s1
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n/an/an/an/a 1.87n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 5826-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.106
BindingDB Entry DOI: 10.7270/Q22V2GH4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50354850
PNG
(BUDESONIDE | US10869929, Compound Budesonide | US1...)
Show SMILES CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO |r,c:15,t:11|
Show InChI InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1
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n/an/an/an/a 12.4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 5826-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.106
BindingDB Entry DOI: 10.7270/Q22V2GH4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50354859
PNG
(CHEMBL1834540)
Show SMILES C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1O[C@H](O[C@@]21C(=O)CO)c1ccc(SCc2ccccc2)cc1 |r,c:15,t:11|
Show InChI InChI=1S/C35H36F2O6S/c1-32-13-12-22(39)14-26(32)27(36)15-25-24-16-30-35(29(41)18-38,33(24,2)17-28(40)34(25,32)37)43-31(42-30)21-8-10-23(11-9-21)44-19-20-6-4-3-5-7-20/h3-14,24-25,27-28,30-31,38,40H,15-19H2,1-2H3/t24-,25-,27-,28-,30+,31+,32-,33-,34-,35+/m0/s1
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n/an/an/an/a 7.35n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 5826-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.106
BindingDB Entry DOI: 10.7270/Q22V2GH4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50354858
PNG
(CHEMBL1834539)
Show SMILES C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1O[C@H](O[C@@]21C(=O)CO)c1ccc(Oc2ccc(=O)[nH]n2)cc1 |r,c:15,t:11|
Show InChI InChI=1S/C32H32F2N2O8/c1-29-10-9-17(38)11-21(29)22(33)12-20-19-13-25-32(24(40)15-37,30(19,2)14-23(39)31(20,29)34)44-28(43-25)16-3-5-18(6-4-16)42-27-8-7-26(41)35-36-27/h3-11,19-20,22-23,25,28,37,39H,12-15H2,1-2H3,(H,35,41)/t19-,20-,22-,23-,25+,28+,29-,30-,31-,32+/m0/s1
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n/an/an/an/a 21.1n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 5826-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.106
BindingDB Entry DOI: 10.7270/Q22V2GH4
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50354856
PNG
(CHEMBL1834537)
Show SMILES CSc1cccc(Sc2ccc(cc2)[C@@H]2O[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@@]3(O2)C(=O)CO)c1 |r,c:28,t:24|
Show InChI InChI=1S/C35H36F2O6S2/c1-32-12-11-20(39)13-26(32)27(36)15-25-24-16-30-35(29(41)18-38,33(24,2)17-28(40)34(25,32)37)43-31(42-30)19-7-9-21(10-8-19)45-23-6-4-5-22(14-23)44-3/h4-14,24-25,27-28,30-31,38,40H,15-18H2,1-3H3/t24-,25-,27-,28-,30+,31+,32-,33-,34-,35+/m0/s1
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n/an/an/an/a 3.93n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity

Bioorg Med Chem Lett 21: 5826-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.106
BindingDB Entry DOI: 10.7270/Q22V2GH4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%