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Compile Data Set for Download or QSAR

Found 1692 hits with Last Name = 'mulhearn' and Initial = 'jj'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50342649
PNG
(6-methyl-N-(4-(6-(piperazin-1-yl)pyridin-3-yl)phen...)
Show SMILES Cc1cccc(Nc2ccc(cc2)-c2ccc(nc2)N2CCNCC2)n1
Show InChI InChI=1S/C21H23N5/c1-16-3-2-4-20(24-16)25-19-8-5-17(6-9-19)18-7-10-21(23-15-18)26-13-11-22-12-14-26/h2-10,15,22H,11-14H2,1H3,(H,24,25)
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 700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG

Bioorg Med Chem Lett 21: 2646-9 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.115
BindingDB Entry DOI: 10.7270/Q2QV3MVJ
More data for this
Ligand-Target Pair
TSC22 domain family protein 3


(Human)		BDBM476583
PNG
(US10869929, Compound 18 | US11554172, Compound 18)
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)CCCCCCCCP(O)(O)=O)C(=O)SCF |r,c:12,t:8|
Show InChI InChI=1S/C31H44F3O8PS/c1-19-14-21-22-16-24(33)23-15-20(35)11-12-28(23,2)30(22,34)25(36)17-29(21,3)31(19,27(38)44-18-32)42-26(37)10-8-6-4-5-7-9-13-43(39,40)41/h11-12,15,19,21-22,24-25,36H,4-10,13-14,16-18H2,1-3H3,(H2,39,40,41)/t19-,21+,22+,24+,25+,28+,29+,30+,31+/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
HUT78 cells were cultured in IMEM plus 20% heat inactivated FBS and cell density was maintained between 0.1 to 1.2 million/mL. 786-O cells were cultu...

US Patent US10869929 (2020)


BindingDB Entry DOI: 10.7270/Q2N58QG7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM476583
PNG
(US10869929, Compound 18 | US11554172, Compound 18)
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)CCCCCCCCP(O)(O)=O)C(=O)SCF |r,c:12,t:8|
Show InChI InChI=1S/C31H44F3O8PS/c1-19-14-21-22-16-24(33)23-15-20(35)11-12-28(23,2)30(22,34)25(36)17-29(21,3)31(19,27(38)44-18-32)42-26(37)10-8-6-4-5-7-9-13-43(39,40)41/h11-12,15,19,21-22,24-25,36H,4-10,13-14,16-18H2,1-3H3,(H2,39,40,41)/t19-,21+,22+,24+,25+,28+,29+,30+,31+/m1/s1
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TBA

Assay Description
The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen™ Glucocorticoid Receptor Competitor As...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639TPT
More data for this
Ligand-Target Pair
TSC22 domain family protein 3


(Human)		BDBM476584
PNG
(US10869929, Compound 19)
Show SMILES C[C@@H]1CC2[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)CCCCCP(O)(O)=O)C(=O)SCF |r,c:12,t:8|
Show InChI InChI=1S/C28H38F3O8PS/c1-16-11-18-19-13-21(30)20-12-17(32)8-9-25(20,2)27(19,31)22(33)14-26(18,3)28(16,24(35)41-15-29)39-23(34)7-5-4-6-10-40(36,37)38/h8-9,12,16,18-19,21-22,33H,4-7,10-11,13-15H2,1-3H3,(H2,36,37,38)/t16-,18?,19+,21+,22+,25+,26+,27+,28+/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
HUT78 cells were cultured in IMEM plus 20% heat inactivated FBS and cell density was maintained between 0.1 to 1.2 million/mL. 786-O cells were cultu...

US Patent US10869929 (2020)


BindingDB Entry DOI: 10.7270/Q2N58QG7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM589245
PNG
(US11554172, Compound 19)
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)CCCCCP(O)(O)=O)C(=O)SCF |r,c:12,t:8|
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TBA

Assay Description
The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen™ Glucocorticoid Receptor Competitor As...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639TPT
More data for this
Ligand-Target Pair
TSC22 domain family protein 3


(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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US Patent
n/an/a 0.150n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
HUT78 cells were cultured in IMEM plus 20% heat inactivated FBS and cell density was maintained between 0.1 to 1.2 million/mL. 786-O cells were cultu...

US Patent US10869929 (2020)


BindingDB Entry DOI: 10.7270/Q2N58QG7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM589230
PNG
(US11554172, Compound Fluticasone-Propionate)
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(O)C(=O)SCF |c:12,t:8|
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TBA

Assay Description
The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen™ Glucocorticoid Receptor Competitor As...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639TPT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM476575
PNG
(US10869929, Compound 8 | US11554172, Compound 8)
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(O)C(=O)SCCCCCCCCCCP(O)(O)=O |r,c:12,t:8|
Show InChI InChI=1S/C31H47F2O7PS/c1-20-16-22-23-18-25(32)24-17-21(34)12-13-28(24,2)30(23,33)26(35)19-29(22,3)31(20,37)27(36)42-15-11-9-7-5-4-6-8-10-14-41(38,39)40/h12-13,17,20,22-23,25-26,35,37H,4-11,14-16,18-19H2,1-3H3,(H2,38,39,40)/t20-,22+,23+,25+,26+,28+,29+,30+,31+/m1/s1
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TBA

Assay Description
The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen™ Glucocorticoid Receptor Competitor As...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639TPT
More data for this
Ligand-Target Pair
TSC22 domain family protein 3


(Human)		BDBM476575
PNG
(US10869929, Compound 8 | US11554172, Compound 8)
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(O)C(=O)SCCCCCCCCCCP(O)(O)=O |r,c:12,t:8|
Show InChI InChI=1S/C31H47F2O7PS/c1-20-16-22-23-18-25(32)24-17-21(34)12-13-28(24,2)30(23,33)26(35)19-29(22,3)31(20,37)27(36)42-15-11-9-7-5-4-6-8-10-14-41(38,39)40/h12-13,17,20,22-23,25-26,35,37H,4-11,14-16,18-19H2,1-3H3,(H2,38,39,40)/t20-,22+,23+,25+,26+,28+,29+,30+,31+/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
HUT78 cells were cultured in IMEM plus 20% heat inactivated FBS and cell density was maintained between 0.1 to 1.2 million/mL. 786-O cells were cultu...

US Patent US10869929 (2020)


BindingDB Entry DOI: 10.7270/Q2N58QG7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM476572
PNG
(US10869929, Compound 6 | US11554172, Compound 6)
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)SCCOCCOCCP(O)(O)=O |r,c:18,t:14|
Show InChI InChI=1S/C30H43F2O10PS/c1-5-25(35)42-30(26(36)44-13-11-41-9-8-40-10-12-43(37,38)39)18(2)14-20-21-16-23(31)22-15-19(33)6-7-27(22,3)29(21,32)24(34)17-28(20,30)4/h6-7,15,18,20-21,23-24,34H,5,8-14,16-17H2,1-4H3,(H2,37,38,39)/t18-,20+,21+,23+,24+,27+,28+,29+,30+/m1/s1
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TBA

Assay Description
The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen™ Glucocorticoid Receptor Competitor As...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639TPT
More data for this
Ligand-Target Pair
TSC22 domain family protein 3


(Human)		BDBM476572
PNG
(US10869929, Compound 6 | US11554172, Compound 6)
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)SCCOCCOCCP(O)(O)=O |r,c:18,t:14|
Show InChI InChI=1S/C30H43F2O10PS/c1-5-25(35)42-30(26(36)44-13-11-41-9-8-40-10-12-43(37,38)39)18(2)14-20-21-16-23(31)22-15-19(33)6-7-27(22,3)29(21,32)24(34)17-28(20,30)4/h6-7,15,18,20-21,23-24,34H,5,8-14,16-17H2,1-4H3,(H2,37,38,39)/t18-,20+,21+,23+,24+,27+,28+,29+,30+/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
HUT78 cells were cultured in IMEM plus 20% heat inactivated FBS and cell density was maintained between 0.1 to 1.2 million/mL. 786-O cells were cultu...

US Patent US10869929 (2020)


BindingDB Entry DOI: 10.7270/Q2N58QG7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM476567
PNG
(US10869929, Compound 3 | US11554172, Compound 3)
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)SCCCCCCCCCCP(O)(O)=O |r,c:18,t:14|
Show InChI InChI=1S/C34H51F2O8PS/c1-5-29(39)44-34(30(40)46-17-13-11-9-7-6-8-10-12-16-45(41,42)43)22(2)18-24-25-20-27(35)26-19-23(37)14-15-31(26,3)33(25,36)28(38)21-32(24,34)4/h14-15,19,22,24-25,27-28,38H,5-13,16-18,20-21H2,1-4H3,(H2,41,42,43)/t22-,24+,25+,27+,28+,31+,32+,33+,34+/m1/s1
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TBA

Assay Description
The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen™ Glucocorticoid Receptor Competitor As...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639TPT
More data for this
Ligand-Target Pair
TSC22 domain family protein 3


(Human)		BDBM476567
PNG
(US10869929, Compound 3 | US11554172, Compound 3)
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)SCCCCCCCCCCP(O)(O)=O |r,c:18,t:14|
Show InChI InChI=1S/C34H51F2O8PS/c1-5-29(39)44-34(30(40)46-17-13-11-9-7-6-8-10-12-16-45(41,42)43)22(2)18-24-25-20-27(35)26-19-23(37)14-15-31(26,3)33(25,36)28(38)21-32(24,34)4/h14-15,19,22,24-25,27-28,38H,5-13,16-18,20-21H2,1-4H3,(H2,41,42,43)/t22-,24+,25+,27+,28+,31+,32+,33+,34+/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
HUT78 cells were cultured in IMEM plus 20% heat inactivated FBS and cell density was maintained between 0.1 to 1.2 million/mL. 786-O cells were cultu...

US Patent US10869929 (2020)


BindingDB Entry DOI: 10.7270/Q2N58QG7
More data for this
Ligand-Target Pair
TSC22 domain family protein 3


(Human)		BDBM476573
PNG
(US10869929, Compound 7 | US11554172, Compound 7)
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)SCCCCCCP(O)(O)=O |r,c:18,t:14|
Show InChI InChI=1S/C30H43F2O8PS/c1-5-25(35)40-30(26(36)42-13-9-7-6-8-12-41(37,38)39)18(2)14-20-21-16-23(31)22-15-19(33)10-11-27(22,3)29(21,32)24(34)17-28(20,30)4/h10-11,15,18,20-21,23-24,34H,5-9,12-14,16-17H2,1-4H3,(H2,37,38,39)/t18-,20+,21+,23+,24+,27+,28+,29+,30+/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
HUT78 cells were cultured in IMEM plus 20% heat inactivated FBS and cell density was maintained between 0.1 to 1.2 million/mL. 786-O cells were cultu...

US Patent US10869929 (2020)


BindingDB Entry DOI: 10.7270/Q2N58QG7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM476573
PNG
(US10869929, Compound 7 | US11554172, Compound 7)
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)SCCCCCCP(O)(O)=O |r,c:18,t:14|
Show InChI InChI=1S/C30H43F2O8PS/c1-5-25(35)40-30(26(36)42-13-9-7-6-8-12-41(37,38)39)18(2)14-20-21-16-23(31)22-15-19(33)10-11-27(22,3)29(21,32)24(34)17-28(20,30)4/h10-11,15,18,20-21,23-24,34H,5-9,12-14,16-17H2,1-4H3,(H2,37,38,39)/t18-,20+,21+,23+,24+,27+,28+,29+,30+/m1/s1
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TBA

Assay Description
The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen™ Glucocorticoid Receptor Competitor As...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639TPT
More data for this
Ligand-Target Pair
TSC22 domain family protein 3


(Human)		BDBM476568
PNG
(US10869929, Compound 4 | US11554172, Compound 4)
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)SCCCCP(O)(O)=O |r,c:18,t:14|
Show InChI InChI=1S/C28H39F2O8PS/c1-5-23(33)38-28(24(34)40-11-7-6-10-39(35,36)37)16(2)12-18-19-14-21(29)20-13-17(31)8-9-25(20,3)27(19,30)22(32)15-26(18,28)4/h8-9,13,16,18-19,21-22,32H,5-7,10-12,14-15H2,1-4H3,(H2,35,36,37)/t16-,18+,19+,21+,22+,25+,26+,27+,28+/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
HUT78 cells were cultured in IMEM plus 20% heat inactivated FBS and cell density was maintained between 0.1 to 1.2 million/mL. 786-O cells were cultu...

US Patent US10869929 (2020)


BindingDB Entry DOI: 10.7270/Q2N58QG7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM476568
PNG
(US10869929, Compound 4 | US11554172, Compound 4)
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)SCCCCP(O)(O)=O |r,c:18,t:14|
Show InChI InChI=1S/C28H39F2O8PS/c1-5-23(33)38-28(24(34)40-11-7-6-10-39(35,36)37)16(2)12-18-19-14-21(29)20-13-17(31)8-9-25(20,3)27(19,30)22(32)15-26(18,28)4/h8-9,13,16,18-19,21-22,32H,5-7,10-12,14-15H2,1-4H3,(H2,35,36,37)/t16-,18+,19+,21+,22+,25+,26+,27+,28+/m1/s1
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TBA

Assay Description
The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen™ Glucocorticoid Receptor Competitor As...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639TPT
More data for this
Ligand-Target Pair
TSC22 domain family protein 3


(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/a 0.900n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
HUT78 cells were cultured in IMEM plus 20% heat inactivated FBS and cell density was maintained between 0.1 to 1.2 million/mL. 786-O cells were cultu...

US Patent US10869929 (2020)


BindingDB Entry DOI: 10.7270/Q2N58QG7
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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TBA

Assay Description
The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen™ Glucocorticoid Receptor Competitor As...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639TPT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM476576
PNG
(US10869929, Compound 9 | US11554172, Compound 9)
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(O)C(=O)SCCOCCOCCP(O)(O)=O |r,c:12,t:8|
Show InChI InChI=1S/C27H39F2O9PS/c1-16-12-18-19-14-21(28)20-13-17(30)4-5-24(20,2)26(19,29)22(31)15-25(18,3)27(16,33)23(32)40-11-9-38-7-6-37-8-10-39(34,35)36/h4-5,13,16,18-19,21-22,31,33H,6-12,14-15H2,1-3H3,(H2,34,35,36)/t16-,18+,19+,21+,22+,24+,25+,26+,27+/m1/s1
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TBA

Assay Description
The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen™ Glucocorticoid Receptor Competitor As...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639TPT
More data for this
Ligand-Target Pair
TSC22 domain family protein 3


(Human)		BDBM476576
PNG
(US10869929, Compound 9 | US11554172, Compound 9)
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(O)C(=O)SCCOCCOCCP(O)(O)=O |r,c:12,t:8|
Show InChI InChI=1S/C27H39F2O9PS/c1-16-12-18-19-14-21(28)20-13-17(30)4-5-24(20,2)26(19,29)22(31)15-25(18,3)27(16,33)23(32)40-11-9-38-7-6-37-8-10-39(34,35)36/h4-5,13,16,18-19,21-22,31,33H,6-12,14-15H2,1-3H3,(H2,34,35,36)/t16-,18+,19+,21+,22+,24+,25+,26+,27+/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
HUT78 cells were cultured in IMEM plus 20% heat inactivated FBS and cell density was maintained between 0.1 to 1.2 million/mL. 786-O cells were cultu...

US Patent US10869929 (2020)


BindingDB Entry DOI: 10.7270/Q2N58QG7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM476577
PNG
(US10869929, Compound 10 | US11554172, Compound 10)
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(O)C(=O)SCCCCCCP(O)(O)=O |r,c:12,t:8|
Show InChI InChI=1S/C27H39F2O7PS/c1-16-12-18-19-14-21(28)20-13-17(30)8-9-24(20,2)26(19,29)22(31)15-25(18,3)27(16,33)23(32)38-11-7-5-4-6-10-37(34,35)36/h8-9,13,16,18-19,21-22,31,33H,4-7,10-12,14-15H2,1-3H3,(H2,34,35,36)/t16-,18+,19+,21+,22+,24+,25+,26+,27+/m1/s1
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TBA

Assay Description
The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen™ Glucocorticoid Receptor Competitor As...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639TPT
More data for this
Ligand-Target Pair
TSC22 domain family protein 3


(Human)		BDBM476577
PNG
(US10869929, Compound 10 | US11554172, Compound 10)
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(O)C(=O)SCCCCCCP(O)(O)=O |r,c:12,t:8|
Show InChI InChI=1S/C27H39F2O7PS/c1-16-12-18-19-14-21(28)20-13-17(30)8-9-24(20,2)26(19,29)22(31)15-25(18,3)27(16,33)23(32)38-11-7-5-4-6-10-37(34,35)36/h8-9,13,16,18-19,21-22,31,33H,4-7,10-12,14-15H2,1-3H3,(H2,34,35,36)/t16-,18+,19+,21+,22+,24+,25+,26+,27+/m1/s1
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n/an/a 1.99n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
HUT78 cells were cultured in IMEM plus 20% heat inactivated FBS and cell density was maintained between 0.1 to 1.2 million/mL. 786-O cells were cultu...

US Patent US10869929 (2020)


BindingDB Entry DOI: 10.7270/Q2N58QG7
More data for this
Ligand-Target Pair
TSC22 domain family protein 3


(Human)		BDBM476585
PNG
(US10869929, Compound 27 | US11554172, Compound 27)
Show SMILES CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6c(C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO)cnn6-c1cccc(OCCCCCCP(O)(O)=O)c1 |r,t:11|
Show InChI InChI=1S/C38H53N2O9P/c1-4-10-34-48-33-19-29-28-14-13-25-17-30-24(20-36(25,2)35(28)31(42)21-37(29,3)38(33,49-34)32(43)23-41)22-39-40(30)26-11-9-12-27(18-26)47-15-7-5-6-8-16-50(44,45)46/h9,11-12,17-18,22,28-29,31,33-35,41-42H,4-8,10,13-16,19-21,23H2,1-3H3,(H2,44,45,46)/t28-,29-,31-,33+,34?,35+,36-,37-,38+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
HUT78 cells were cultured in IMEM plus 20% heat inactivated FBS and cell density was maintained between 0.1 to 1.2 million/mL. 786-O cells were cultu...

US Patent US10869929 (2020)


BindingDB Entry DOI: 10.7270/Q2N58QG7
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))		BDBM504572
PNG
((S)-5-(Benzo[d]oxazol-2-yl)-4-(4-(5-(trifluorometh...)
Show SMILES FC(F)(F)c1nc(no1)-c1ccc(cc1)N1[C@@H](COCC1=O)c1nc2ccccc2o1 |r|
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TBA

Assay Description
HDAC5 reagents: N-terminal GST tagged HDAC5 was purchased from BPS Bioscience [catalog #50045]. Assays were performed with buffer containing 20 mM HE...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM476585
PNG
(US10869929, Compound 27 | US11554172, Compound 27)
Show SMILES CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6c(C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO)cnn6-c1cccc(OCCCCCCP(O)(O)=O)c1 |r,t:11|
Show InChI InChI=1S/C38H53N2O9P/c1-4-10-34-48-33-19-29-28-14-13-25-17-30-24(20-36(25,2)35(28)31(42)21-37(29,3)38(33,49-34)32(43)23-41)22-39-40(30)26-11-9-12-27(18-26)47-15-7-5-6-8-16-50(44,45)46/h9,11-12,17-18,22,28-29,31,33-35,41-42H,4-8,10,13-16,19-21,23H2,1-3H3,(H2,44,45,46)/t28-,29-,31-,33+,34?,35+,36-,37-,38+/m0/s1
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TBA

Assay Description
The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen™ Glucocorticoid Receptor Competitor As...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639TPT
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM504755
PNG
(2-(((5-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)p...)
Show SMILES NC(=O)c1ccccc1NCc1ccc(cn1)-c1noc(n1)C(F)(F)F
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TBA

Assay Description
HDAC1 and 6 reagents: FLAG-tagged HDACs 1 and 6 were prepared in-house by protein expression in HEK293F cells followed by anti-FLAG affinity purifica...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
TSC22 domain family protein 3


(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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n/an/a 2.10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
HUT78 cells were cultured in IMEM plus 20% heat inactivated FBS and cell density was maintained between 0.1 to 1.2 million/mL. 786-O cells were cultu...

US Patent US10869929 (2020)


BindingDB Entry DOI: 10.7270/Q2N58QG7
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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TBA

Assay Description
The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen™ Glucocorticoid Receptor Competitor As...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639TPT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM476591
PNG
(US10869929, Compound 30 | US11554172, Compound 30)
Show SMILES CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6c(C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO)cnn6-c1ccc(OCCCCP(O)(O)=O)cc1 |r,t:11|
Show InChI InChI=1S/C36H49N2O9P/c1-4-7-32-46-31-17-27-26-13-8-23-16-28-22(18-34(23,2)33(26)29(40)19-35(27,3)36(31,47-32)30(41)21-39)20-37-38(28)24-9-11-25(12-10-24)45-14-5-6-15-48(42,43)44/h9-12,16,20,26-27,29,31-33,39-40H,4-8,13-15,17-19,21H2,1-3H3,(H2,42,43,44)/t26-,27-,29-,31+,32?,33+,34-,35-,36+/m0/s1
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TBA

Assay Description
The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen™ Glucocorticoid Receptor Competitor As...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639TPT
More data for this
Ligand-Target Pair
TSC22 domain family protein 3


(Human)		BDBM476591
PNG
(US10869929, Compound 30 | US11554172, Compound 30)
Show SMILES CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6c(C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO)cnn6-c1ccc(OCCCCP(O)(O)=O)cc1 |r,t:11|
Show InChI InChI=1S/C36H49N2O9P/c1-4-7-32-46-31-17-27-26-13-8-23-16-28-22(18-34(23,2)33(26)29(40)19-35(27,3)36(31,47-32)30(41)21-39)20-37-38(28)24-9-11-25(12-10-24)45-14-5-6-15-48(42,43)44/h9-12,16,20,26-27,29,31-33,39-40H,4-8,13-15,17-19,21H2,1-3H3,(H2,42,43,44)/t26-,27-,29-,31+,32?,33+,34-,35-,36+/m0/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
HUT78 cells were cultured in IMEM plus 20% heat inactivated FBS and cell density was maintained between 0.1 to 1.2 million/mL. 786-O cells were cultu...

US Patent US10869929 (2020)


BindingDB Entry DOI: 10.7270/Q2N58QG7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM504971
PNG
(N-({5-[5- (trifluoro- methyl)- 1,2,4-oxa- diazol-3...)
Show SMILES FC(F)(F)c1nc(no1)-c1ccc(CNc2ccc3ccncc3c2)nc1
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TBA

Assay Description
HDAC1 and 6 reagents: FLAG-tagged HDACs 1 and 6 were prepared in-house by protein expression in HEK293F cells followed by anti-FLAG affinity purifica...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))		BDBM504735
PNG
((R)-4-(2,5- difluoro-4-(5- (trifluoromethyl)- 1,2,...)
Show SMILES Fc1cc(-c2noc(n2)C(F)(F)F)c(F)cc1N1[C@@H](COCC1=O)c1ccccc1 |r|
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TBA

Assay Description
HDAC5 reagents: N-terminal GST tagged HDAC5 was purchased from BPS Bioscience [catalog #50045]. Assays were performed with buffer containing 20 mM HE...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM505072
PNG
(1-({5-[5- (trifluoro- methyl)- 1,2,4-oxa- diazol-3...)
Show SMILES FC(F)(F)c1nc(no1)-c1ccc(Cn2c3ccccc3[nH]c(=O)c2=O)nc1
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TBA

Assay Description
HDAC1 and 6 reagents: FLAG-tagged HDACs 1 and 6 were prepared in-house by protein expression in HEK293F cells followed by anti-FLAG affinity purifica...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM505023
PNG
(4-(methoxy- methyl)- 1-({5-[5- (trifluoro- methyl)...)
Show SMILES COCc1cc(=O)n(Cc2ccc(cn2)-c2noc(n2)C(F)(F)F)c2ccccc12
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n/an/a 3.80n/an/an/an/an/an/a


TBA

Assay Description
HDAC1 and 6 reagents: FLAG-tagged HDACs 1 and 6 were prepared in-house by protein expression in HEK293F cells followed by anti-FLAG affinity purifica...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
TSC22 domain family protein 3


(Human)		BDBM476593
PNG
(US10869929, Compound 31 | US11554172, Compound 31)
Show SMILES CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6c(C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO)cnn6-c1ccc(OCCCCCCP(O)(O)=O)cc1 |r,t:11|
Show InChI InChI=1S/C38H53N2O9P/c1-4-9-34-48-33-19-29-28-15-10-25-18-30-24(20-36(25,2)35(28)31(42)21-37(29,3)38(33,49-34)32(43)23-41)22-39-40(30)26-11-13-27(14-12-26)47-16-7-5-6-8-17-50(44,45)46/h11-14,18,22,28-29,31,33-35,41-42H,4-10,15-17,19-21,23H2,1-3H3,(H2,44,45,46)/t28-,29-,31-,33+,34?,35+,36-,37-,38+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
HUT78 cells were cultured in IMEM plus 20% heat inactivated FBS and cell density was maintained between 0.1 to 1.2 million/mL. 786-O cells were cultu...

US Patent US10869929 (2020)


BindingDB Entry DOI: 10.7270/Q2N58QG7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM504529
PNG
((S)-1-(2,5-Difluoro-4-(5-(trifluoromethyl)-1,2,4-o...)
Show SMILES Cc1noc(n1)[C@@H]1CCC(=O)N1c1cc(F)c(cc1F)-c1noc(n1)C(F)(F)F |r|
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n/an/a 3.90n/an/an/an/an/an/a


TBA

Assay Description
HDAC1 and 6 reagents: FLAG-tagged HDACs 1 and 6 were prepared in-house by protein expression in HEK293F cells followed by anti-FLAG affinity purifica...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM504913
PNG
(6-fluoro- 1-({5-[5- (trifluoro- methyl)- 1,2,4-oxa...)
Show SMILES Fc1ccc2N(Cc3ccc(cn3)-c3noc(n3)C(F)(F)F)C(=O)CCc2c1
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TBA

Assay Description
HDAC1 and 6 reagents: FLAG-tagged HDACs 1 and 6 were prepared in-house by protein expression in HEK293F cells followed by anti-FLAG affinity purifica...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM476593
PNG
(US10869929, Compound 31 | US11554172, Compound 31)
Show SMILES CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6c(C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO)cnn6-c1ccc(OCCCCCCP(O)(O)=O)cc1 |r,t:11|
Show InChI InChI=1S/C38H53N2O9P/c1-4-9-34-48-33-19-29-28-15-10-25-18-30-24(20-36(25,2)35(28)31(42)21-37(29,3)38(33,49-34)32(43)23-41)22-39-40(30)26-11-13-27(14-12-26)47-16-7-5-6-8-17-50(44,45)46/h11-14,18,22,28-29,31,33-35,41-42H,4-10,15-17,19-21,23H2,1-3H3,(H2,44,45,46)/t28-,29-,31-,33+,34?,35+,36-,37-,38+/m0/s1
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TBA

Assay Description
The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen™ Glucocorticoid Receptor Competitor As...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639TPT
More data for this
Ligand-Target Pair
TSC22 domain family protein 3


(Human)		BDBM476589
PNG
(US10869929, Compound 28 | US11554172, Compound 28)
Show SMILES CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6c(C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO)cnn6-c1cccc(OCCCCP(O)(O)=O)c1 |r,w:3.2,t:11|
Show InChI InChI=1S/C36H49N2O9P/c1-4-8-32-46-31-17-27-26-12-11-23-15-28-22(18-34(23,2)33(26)29(40)19-35(27,3)36(31,47-32)30(41)21-39)20-37-38(28)24-9-7-10-25(16-24)45-13-5-6-14-48(42,43)44/h7,9-10,15-16,20,26-27,29,31-33,39-40H,4-6,8,11-14,17-19,21H2,1-3H3,(H2,42,43,44)/t26-,27-,29-,31+,32?,33+,34-,35-,36+/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
HUT78 cells were cultured in IMEM plus 20% heat inactivated FBS and cell density was maintained between 0.1 to 1.2 million/mL. 786-O cells were cultu...

US Patent US10869929 (2020)


BindingDB Entry DOI: 10.7270/Q2N58QG7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM476589
PNG
(US10869929, Compound 28 | US11554172, Compound 28)
Show SMILES CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6c(C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO)cnn6-c1cccc(OCCCCP(O)(O)=O)c1 |r,w:3.2,t:11|
Show InChI InChI=1S/C36H49N2O9P/c1-4-8-32-46-31-17-27-26-12-11-23-15-28-22(18-34(23,2)33(26)29(40)19-35(27,3)36(31,47-32)30(41)21-39)20-37-38(28)24-9-7-10-25(16-24)45-13-5-6-14-48(42,43)44/h7,9-10,15-16,20,26-27,29,31-33,39-40H,4-6,8,11-14,17-19,21H2,1-3H3,(H2,42,43,44)/t26-,27-,29-,31+,32?,33+,34-,35-,36+/m0/s1
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TBA

Assay Description
The potency of binding to gucocorticoid receptor by small molecule compounds was measured with the PolarScreen™ Glucocorticoid Receptor Competitor As...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2639TPT
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM504678
PNG
((S)-5-(1H- benzo[d]imidazol- 2-yl)-1-(2-fluoro- 4-...)
Show SMILES Fc1cc(ccc1N1[C@@H](CCC1=O)c1nc2ccccc2[nH]1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 4.10n/an/an/an/an/an/a


TBA

Assay Description
HDAC1 and 6 reagents: FLAG-tagged HDACs 1 and 6 were prepared in-house by protein expression in HEK293F cells followed by anti-FLAG affinity purifica...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM505052
PNG
(3-[({5-[5- (trifluoro- methyl)- 1,2,4-oxa- diazol-...)
Show SMILES NC(=O)c1cccc(NCc2ccc(cn2)-c2noc(n2)C(F)(F)F)c1
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n/an/a 4.20n/an/an/an/an/an/a


TBA

Assay Description
HDAC1 and 6 reagents: FLAG-tagged HDACs 1 and 6 were prepared in-house by protein expression in HEK293F cells followed by anti-FLAG affinity purifica...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM504919
PNG
(7-fluoro- 1-({5-[5- (trifluoro- methyl)- 1,2,4-oxa...)
Show SMILES Fc1ccc2CCC(=O)N(Cc3ccc(cn3)-c3noc(n3)C(F)(F)F)c2c1
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TBA

Assay Description
HDAC1 and 6 reagents: FLAG-tagged HDACs 1 and 6 were prepared in-house by protein expression in HEK293F cells followed by anti-FLAG affinity purifica...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM505048
PNG
(3-[({5-[5- (trifluoro- methyl)- 1,2,4-oxa- diazol-...)
Show SMILES NC(=O)c1ncccc1NCc1ccc(cn1)-c1noc(n1)C(F)(F)F
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n/an/a 4.40n/an/an/an/an/an/a


TBA

Assay Description
HDAC1 and 6 reagents: FLAG-tagged HDACs 1 and 6 were prepared in-house by protein expression in HEK293F cells followed by anti-FLAG affinity purifica...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM505063
PNG
(1-({5-[5- (trifluoro- methyl)- 1,2,4-oxa- diazol-3...)
Show SMILES FC(F)(F)c1nc(no1)-c1ccc(Cn2c3ccccc3ccc2=O)nc1
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n/an/a 4.5n/an/an/an/an/an/a


TBA

Assay Description
HDAC1 and 6 reagents: FLAG-tagged HDACs 1 and 6 were prepared in-house by protein expression in HEK293F cells followed by anti-FLAG affinity purifica...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM504550
PNG
((S)-5-(Benzo[d]oxazol-2-yl)-1-(2-fluoro-4-(5-(trif...)
Show SMILES Fc1cc(ccc1N1[C@@H](CCC1=O)c1nc2ccccc2o1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 4.70n/an/an/an/an/an/a


TBA

Assay Description
HDAC1 and 6 reagents: FLAG-tagged HDACs 1 and 6 were prepared in-house by protein expression in HEK293F cells followed by anti-FLAG affinity purifica...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM505049
PNG
(N-cyclo- propyl-2- [({5-[5- (trifluoro- methyl)- 1...)
Show SMILES FC(F)(F)c1nc(no1)-c1ccc(CNc2ccccc2C(=O)NC2CC2)nc1
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TBA

Assay Description
HDAC1 and 6 reagents: FLAG-tagged HDACs 1 and 6 were prepared in-house by protein expression in HEK293F cells followed by anti-FLAG affinity purifica...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM504958
PNG
(3-(1,3- oxazol- 5-yl)- N-({5-[5- (trifluoro- methy...)
Show SMILES FC(F)(F)c1nc(no1)-c1ccc(CNc2cccc(c2)-c2cnco2)nc1
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TBA

Assay Description
HDAC1 and 6 reagents: FLAG-tagged HDACs 1 and 6 were prepared in-house by protein expression in HEK293F cells followed by anti-FLAG affinity purifica...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM504543
PNG
((S)-5-(3-(Pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-1-(4...)
Show SMILES FC(F)(F)c1nc(no1)-c1ccc(cc1)N1[C@@H](CCC1=O)c1nc(no1)-c1ccccn1 |r|
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
HDAC1 and 6 reagents: FLAG-tagged HDACs 1 and 6 were prepared in-house by protein expression in HEK293F cells followed by anti-FLAG affinity purifica...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DN485Z
More data for this
Ligand-Target Pair
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