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Compile Data Set for Download or QSAR

Found 9 hits with Last Name = 'farrell' and Initial = 'rm'   
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))
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/a 0.5n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dexamethasone binding to human Glucocorticoid Receptor


J Med Chem 43: 19-21 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2TPK
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50096154
PNG
(4b,12-Difluoro-5-hydroxy-4a,6a,8,8-tetramethyl-6b-...)
Show SMILES CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)S[C@@H]1CCOC1=O |c:15,t:11|
Show InChI InChI=1S/C26H32F2O6S/c1-22(2)33-20-11-14-15-10-17(27)16-9-13(29)5-7-23(16,3)25(15,28)19(30)12-24(14,4)26(20,34-22)35-18-6-8-32-21(18)31/h5,7,9,14-15,17-20,30H,6,8,10-12H2,1-4H3/t14?,15?,17-,18+,19-,20+,23-,24-,25-,26-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Affinity for human glucocorticoid receptor


J Med Chem 44: 602-12 (2001)


BindingDB Entry DOI: 10.7270/Q2GM86JV
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50083757
PNG
(CHEMBL302366 | Isomer of 4b,12-Difluoro-5-hydroxy-...)
Show SMILES CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CSC1CCOC1=O |c:15,t:11|
Show InChI InChI=1S/C28H34F2O7S/c1-24(2)36-22-11-15-16-10-18(29)17-9-14(31)5-7-25(17,3)27(16,30)20(32)12-26(15,4)28(22,37-24)21(33)13-38-19-6-8-35-23(19)34/h5,7,9,15-16,18-20,22,32H,6,8,10-13H2,1-4H3/t15?,16?,18-,19?,20-,22+,25-,26-,27-,28+/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dexamethasone binding to human Glucocorticoid Receptor


J Med Chem 43: 19-21 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2TPK
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50083757
PNG
(CHEMBL302366 | Isomer of 4b,12-Difluoro-5-hydroxy-...)
Show SMILES CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CSC1CCOC1=O |c:15,t:11|
Show InChI InChI=1S/C28H34F2O7S/c1-24(2)36-22-11-15-16-10-18(29)17-9-14(31)5-7-25(17,3)27(16,30)20(32)12-26(15,4)28(22,37-24)21(33)13-38-19-6-8-35-23(19)34/h5,7,9,15-16,18-20,22,32H,6,8,10-13H2,1-4H3/t15?,16?,18-,19?,20-,22+,25-,26-,27-,28+/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dexamethasone binding to human Glucocorticoid Receptor


J Med Chem 43: 19-21 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2TPK
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50096153
PNG
(4b,12-Difluoro-5-hydroxy-4a,6a-dimethyl-6b-(2-oxo-...)
Show SMILES CCC[C@@H]1O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)S[C@@H]1CCOC1=O |t:12|
Show InChI InChI=1S/C27H36F2O6S/c1-4-5-22-34-21-12-15-16-11-18(28)17-10-14(30)6-8-24(17,2)26(16,29)20(31)13-25(15,3)27(21,35-22)36-19-7-9-33-23(19)32/h10,15-16,18-22,31H,4-9,11-13H2,1-3H3/t15?,16?,18-,19+,20-,21+,22+,24-,25-,26-,27-/m0/s1
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n/an/a 6.40n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Affinity for human glucocorticoid receptor


J Med Chem 44: 602-12 (2001)


BindingDB Entry DOI: 10.7270/Q2GM86JV
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50083758
PNG
(CHEMBL63241 | Sodium Salt of 2-[2-(4b,12-Difluoro-...)
Show SMILES CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CSC(CCO)C([O-])=O |c:15,t:11|
Show InChI InChI=1S/C28H36F2O8S/c1-24(2)37-22-11-15-16-10-18(29)17-9-14(32)5-7-25(17,3)27(16,30)20(33)12-26(15,4)28(22,38-24)21(34)13-39-19(6-8-31)23(35)36/h5,7,9,15-16,18-20,22,31,33H,6,8,10-13H2,1-4H3,(H,35,36)/p-1/t15?,16?,18-,19?,20-,22+,25-,26-,27-,28+/m0/s1
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n/an/a 194n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dexamethasone binding to human Glucocorticoid Receptor


J Med Chem 43: 19-21 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2TPK
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50096155
PNG
(2-(4b,12-Difluoro-5-hydroxy-4a,6a,8,8-tetramethyl-...)
Show SMILES CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)SC(CCO)C(O)=O |c:15,t:11|
Show InChI InChI=1S/C26H34F2O7S/c1-22(2)34-20-11-14-15-10-17(27)16-9-13(30)5-7-23(16,3)25(15,28)19(31)12-24(14,4)26(20,35-22)36-18(6-8-29)21(32)33/h5,7,9,14-15,17-20,29,31H,6,8,10-12H2,1-4H3,(H,32,33)/t14?,15?,17-,18?,19-,20+,23-,24-,25-,26-/m0/s1
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n/an/a 289n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Affinity for human glucocorticoid receptor


J Med Chem 44: 602-12 (2001)


BindingDB Entry DOI: 10.7270/Q2GM86JV
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50096156
PNG
(2-(4b,12-Difluoro-5-hydroxy-4a,6a-dimethyl-2-oxo-8...)
Show SMILES CCC[C@@H]1O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)SC(CCO)C(O)=O |t:12|
Show InChI InChI=1S/C27H38F2O7S/c1-4-5-22-35-21-12-15-16-11-18(28)17-10-14(31)6-8-24(17,2)26(16,29)20(32)13-25(15,3)27(21,36-22)37-19(7-9-30)23(33)34/h10,15-16,18-22,30,32H,4-9,11-13H2,1-3H3,(H,33,34)/t15?,16?,18-,19?,20-,21+,22+,24-,25-,26-,27-/m0/s1
PDB

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n/an/a 400n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Affinity for human glucocorticoid receptor


J Med Chem 44: 602-12 (2001)


BindingDB Entry DOI: 10.7270/Q2GM86JV
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50083758
PNG
(CHEMBL63241 | Sodium Salt of 2-[2-(4b,12-Difluoro-...)
Show SMILES CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CSC(CCO)C([O-])=O |c:15,t:11|
Show InChI InChI=1S/C28H36F2O8S/c1-24(2)37-22-11-15-16-10-18(29)17-9-14(32)5-7-25(17,3)27(16,30)20(33)12-26(15,4)28(22,38-24)21(34)13-39-19(6-8-31)23(35)36/h5,7,9,15-16,18-20,22,31,33H,6,8,10-13H2,1-4H3,(H,35,36)/p-1/t15?,16?,18-,19?,20-,22+,25-,26-,27-,28+/m0/s1
PDB

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n/an/a 827n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dexamethasone binding to human Glucocorticoid Receptor


J Med Chem 43: 19-21 (2000)


BindingDB Entry DOI: 10.7270/Q2DR2TPK
More data for this
Ligand-Target Pair