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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50036479   
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


(RAT)
BDBM50054959
PNG
((4aS,4bR,5S,6aS,6bR,9aR)-4b-Fluoro-5-hydroxy-4a,6a...)
Show SMILES CS[C@@]12OC(C)(C)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C |c:19,t:15|
Show InChI InChI=1S/C23H31FO4S/c1-19(2)27-18-11-16-15-7-6-13-10-14(25)8-9-20(13,3)22(15,24)17(26)12-21(16,4)23(18,28-19)29-5/h8-10,15-18,26H,6-7,11-12H2,1-5H3/t15?,16?,17-,18+,20-,21-,22-,23-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50054966
PNG
((4aS,4bR,5S,6aS,6bR,8R,9aR)-4b-Fluoro-5-hydroxy-4a...)
Show SMILES CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)SC |c:15,t:11|
Show InChI InChI=1S/C24H33FO4S/c1-5-6-20-28-19-12-17-16-8-7-14-11-15(26)9-10-21(14,2)23(16,25)18(27)13-22(17,3)24(19,29-20)30-4/h9-11,16-20,27H,5-8,12-13H2,1-4H3/t16?,17?,18-,19+,20+,21-,22-,23-,24-/m0/s1
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Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50407988
PNG
(CHEMBL2112857)
Show SMILES CS[C@@]12O[C@@H](O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C)\C=C\C |c:17,t:13|
Show InChI InChI=1S/C24H31FO4S/c1-5-6-20-28-19-12-17-16-8-7-14-11-15(26)9-10-21(14,2)23(16,25)18(27)13-22(17,3)24(19,29-20)30-4/h5-6,9-11,16-20,27H,7-8,12-13H2,1-4H3/b6-5+/t16-,17-,18-,19+,20+,21-,22-,23-,24-/m0/s1
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Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50054953
PNG
((4aS,4bR,5S,6aS,6bR,8R,9aR)-4b-Fluoro-5-hydroxy-4a...)
Show SMILES CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)SC |t:11|
Show InChI InChI=1S/C24H35FO4S/c1-5-6-20-28-19-12-17-16-8-7-14-11-15(26)9-10-21(14,2)23(16,25)18(27)13-22(17,3)24(19,29-20)30-4/h11,16-20,27H,5-10,12-13H2,1-4H3/t16?,17?,18-,19+,20+,21-,22-,23-,24-/m0/s1
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Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50054964
PNG
((4aS,4bR,5S,6aS,6bR,8R,9aR,12S)-4b,12-Difluoro-6b-...)
Show SMILES CCC[C@@H]1O[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)SCF |c:16,t:12|
Show InChI InChI=1S/C24H31F3O4S/c1-4-5-20-30-19-10-14-15-9-17(26)16-8-13(28)6-7-21(16,2)23(15,27)18(29)11-22(14,3)24(19,31-20)32-12-25/h6-8,14-15,17-20,29H,4-5,9-12H2,1-3H3/t14?,15?,17-,18-,19+,20+,21-,22-,23-,24-/m0/s1
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Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50054955
PNG
((4aS,4bR,5S,6aS,6bR,8R,9aR,12S)-4b,12-Difluoro-5-h...)
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 |t:12|
Show InChI InChI=1S/C24H34F2O4S/c1-5-6-20-29-19-11-14-15-10-17(25)16-9-13(27)7-8-21(16,2)23(15,26)18(28)12-22(14,3)24(19,30-20)31-4/h9,14-15,17-20,28H,5-8,10-12H2,1-4H3/t14?,15?,17-,18-,19+,20+,21-,22-,23-,24-/m0/s1
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Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50054961
PNG
((4aS,4bR,5S,6aS,6bR,9aR,12S)-4b,12-Difluoro-5-hydr...)
Show SMILES CS[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C |c:20,t:16|
Show InChI InChI=1S/C23H30F2O4S/c1-19(2)28-18-10-13-14-9-16(24)15-8-12(26)6-7-20(15,3)22(14,25)17(27)11-21(13,4)23(18,29-19)30-5/h6-8,13-14,16-18,27H,9-11H2,1-5H3/t13?,14?,16-,17-,18+,20-,21-,22-,23-/m0/s1
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Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50369181
PNG
(TIPREDANE)
Show SMILES CCS[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)SC |c:14,t:10|
Show InChI InChI=1S/C22H31FO2S2/c1-5-27-21(26-4)11-9-16-17-7-6-14-12-15(24)8-10-19(14,2)22(17,23)18(25)13-20(16,21)3/h8,10,12,16-18,25H,5-7,9,11,13H2,1-4H3/t16-,17-,18-,19-,20-,21+,22-/m0/s1
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Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50054960
PNG
((4aS,4bR,5S,6aS,6bR,8R,9aR,12S)-4b,12-Difluoro-5-h...)
Show SMILES CCC[C@@H]1O[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 |c:16,t:12|
Show InChI InChI=1S/C24H32F2O4S/c1-5-6-20-29-19-11-14-15-10-17(25)16-9-13(27)7-8-21(16,2)23(15,26)18(28)12-22(14,3)24(19,30-20)31-4/h7-9,14-15,17-20,28H,5-6,10-12H2,1-4H3/t14?,15?,17-,18-,19+,20+,21-,22-,23-,24-/m0/s1
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Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50354850
PNG
(BUDESONIDE)
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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Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50054952
PNG
((4aS,4bR,5S,6aS,6bR,8R,9aR)-4b-Fluoro-5-hydroxy-6b...)
Show SMILES CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)S(C)=O |c:15,t:11|
Show InChI InChI=1S/C24H33FO5S/c1-5-6-20-29-19-12-17-16-8-7-14-11-15(26)9-10-21(14,2)23(16,25)18(27)13-22(17,3)24(19,30-20)31(4)28/h9-11,16-20,27H,5-8,12-13H2,1-4H3/t16?,17?,18-,19+,20+,21-,22-,23-,24-,31?/m0/s1
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Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50054963
PNG
((4aS,4bR,5S,6aS,6bR,8R,9aR)-6b-Ethylsulfanyl-4b-fl...)
Show SMILES CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)SCC |c:15,t:11|
Show InChI InChI=1S/C25H35FO4S/c1-5-7-21-29-20-13-18-17-9-8-15-12-16(27)10-11-22(15,3)24(17,26)19(28)14-23(18,4)25(20,30-21)31-6-2/h10-12,17-21,28H,5-9,13-14H2,1-4H3/t17?,18?,19-,20+,21+,22-,23-,24-,25-/m0/s1
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Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50054962
PNG
((4aS,4bR,5S,6aS,6bR,8R,9aR)-4b-Fluoro-6b-fluoromet...)
Show SMILES CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)SCF |c:15,t:11|
Show InChI InChI=1S/C24H32F2O4S/c1-4-5-20-29-19-11-17-16-7-6-14-10-15(27)8-9-21(14,2)23(16,26)18(28)12-22(17,3)24(19,30-20)31-13-25/h8-10,16-20,28H,4-7,11-13H2,1-3H3/t16?,17?,18-,19+,20+,21-,22-,23-,24-/m0/s1
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Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50407989
PNG
(CHEMBL2112850)
Show SMILES CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)SCF |c:15,t:11|
Show InChI InChI=1S/C23H29F3O4S/c1-19(2)29-18-9-13-14-8-16(25)15-7-12(27)5-6-20(15,3)22(14,26)17(28)10-21(13,4)23(18,30-19)31-11-24/h5-7,13-14,16-18,28H,8-11H2,1-4H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-/m0/s1
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Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
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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Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50407990
PNG
(CHEMBL2112858)
Show SMILES CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)S(C)(=O)=O |c:14,t:10|
Show InChI InChI=1S/C23H31FO6S/c1-19(2)29-18-11-16-15-7-6-13-10-14(25)8-9-20(13,3)22(15,24)17(26)12-21(16,4)23(18,30-19)31(5,27)28/h8-10,15-18,26H,6-7,11-12H2,1-5H3/t15-,16-,17-,18+,20-,21-,22-,23-/m0/s1
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Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50054967
PNG
((4aS,4bR,5S,6aS,6bR,8R,9aR)-4b-Fluoro-5-hydroxy-6b...)
Show SMILES CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)SC(C)C |c:15,t:11|
Show InChI InChI=1S/C26H37FO4S/c1-6-7-22-30-21-13-19-18-9-8-16-12-17(28)10-11-23(16,4)25(18,27)20(29)14-24(19,5)26(21,31-22)32-15(2)3/h10-12,15,18-22,29H,6-9,13-14H2,1-5H3/t18?,19?,20-,21+,22+,23-,24-,25-,26-/m0/s1
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Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50054957
PNG
((4aS,4bR,5S,6aS,6bR,8R,9aR)-4b-Fluoro-5-hydroxy-4a...)
Show SMILES CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)Sc1ccccn1 |c:15,t:11|
Show InChI InChI=1S/C28H34FNO4S/c1-4-7-24-33-22-15-20-19-10-9-17-14-18(31)11-12-25(17,2)27(19,29)21(32)16-26(20,3)28(22,34-24)35-23-8-5-6-13-30-23/h5-6,8,11-14,19-22,24,32H,4,7,9-10,15-16H2,1-3H3/t19?,20?,21-,22+,24+,25-,26-,27-,28-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair
Glucocorticoid


(RAT)
BDBM50054951
PNG
((4aS,4bR,5S,6aS,6bR,9aR)-4b-Fluoro-5-hydroxy-4a,6a...)
Show SMILES CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)Sc1ccccn1 |c:14,t:10|
Show InChI InChI=1S/C27H32FNO4S/c1-23(2)32-21-14-19-18-9-8-16-13-17(30)10-11-24(16,3)26(18,28)20(31)15-25(19,4)27(21,33-23)34-22-7-5-6-12-29-22/h5-7,10-13,18-21,31H,8-9,14-15H2,1-4H3/t18?,19?,20-,21+,24-,25-,26-,27-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Steroid binding against the rat thymus glucocorticoid receptor


J Med Chem 39: 4888-96 (1997)


Article DOI: 10.1021/jm9604639
BindingDB Entry DOI: 10.7270/Q23779C8
More data for this
Ligand-Target Pair