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Compile Data Set for Download or QSAR

Found 478 hits with Last Name = 'proudfoot' and Initial = 'jr'   
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))
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 0.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression ...


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330100
PNG
(CHEMBL1271550 | N-(4-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C22H15F3N4O/c23-22(24,25)20-13-19(16-7-4-12-26-14-16)28-29(20)18-10-8-17(9-11-18)27-21(30)15-5-2-1-3-6-15/h1-14H,(H,27,30)
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-cDPPO from human Ephx2 by cell-based assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM32416
PNG
(furan-2-carboxamide deriv., 28)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(OCc2cc(C)n[nH]2)cn1)C1CCCCC1 |r|
Show InChI InChI=1S/C24H29N5O4/c1-15-12-17(29-28-15)14-32-18-8-9-19(26-13-18)20-10-11-21(33-20)23(30)27-22(24(31)25-2)16-6-4-3-5-7-16/h8-13,16,22H,3-7,14H2,1-2H3,(H,25,31)(H,27,30)(H,28,29)/t22-/m0/s1
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n/an/a 2n/an/an/an/a7.537



Boehringer Ingelheim Pharmaceuticals



Assay Description
MMP-13 was assessed by using the EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.). This kit uses a 5-FAM/QXL 520 fluorescence resonance 10 energy tr...


Bioorg Med Chem Lett 19: 5321-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.151
BindingDB Entry DOI: 10.7270/Q22B8WCD
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50001768
PNG
(CHEMBL3233281)
Show SMILES Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(C)(C)C |r|
Show InChI InChI=1S/C24H31FN2O/c1-16-7-8-18(25)12-20(16)23(5,6)15-24(28,22(2,3)4)13-19-11-17-14-26-10-9-21(17)27-19/h7-12,14,27-28H,13,15H2,1-6H3/t24-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
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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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay


J Med Chem 49: 7887-96 (2006)


Article DOI: 10.1021/jm061273t
BindingDB Entry DOI: 10.7270/Q2BG2PTB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201093
PNG
(1-[4-(4-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl...)
Show SMILES CC(C)(CC(O)(Cn1ccc(=O)c2ccccc12)C(F)(F)F)c1ccc(F)cc1O
Show InChI InChI=1S/C22H21F4NO3/c1-20(2,16-8-7-14(23)11-19(16)29)12-21(30,22(24,25)26)13-27-10-9-18(28)15-5-3-4-6-17(15)27/h3-11,29-30H,12-13H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay


J Med Chem 49: 7887-96 (2006)


Article DOI: 10.1021/jm061273t
BindingDB Entry DOI: 10.7270/Q2BG2PTB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201099
PNG
(4-(2,3-dihydrobenzofuran-7-yl)-2-hydroxy-4-methyl-...)
Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4CCOc34)C(F)(F)F)cc12
Show InChI InChI=1S/C24H23F3N2O5/c1-13-17-11-15(7-8-16(17)20(30)34-29-13)28-21(31)23(32,24(25,26)27)12-22(2,3)18-6-4-5-14-9-10-33-19(14)18/h4-8,11,32H,9-10,12H2,1-3H3,(H,28,31)
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay


J Med Chem 49: 7887-96 (2006)


Article DOI: 10.1021/jm061273t
BindingDB Entry DOI: 10.7270/Q2BG2PTB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201081
PNG
(1-[4-(2,3-dihydrobenzofuran-7-yl)-2-hydroxy-4-meth...)
Show SMILES CC(C)(CC(O)(Cn1ccc(=O)c2ccccc12)C(F)(F)F)c1cccc2CCOc12
Show InChI InChI=1S/C24H24F3NO3/c1-22(2,18-8-5-6-16-11-13-31-21(16)18)14-23(30,24(25,26)27)15-28-12-10-20(29)17-7-3-4-9-19(17)28/h3-10,12,30H,11,13-15H2,1-2H3
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay


J Med Chem 49: 7887-96 (2006)


Article DOI: 10.1021/jm061273t
BindingDB Entry DOI: 10.7270/Q2BG2PTB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50001763
PNG
(CHEMBL3233277)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
Show InChI InChI=1S/C24H31FN2O2/c1-22(2,3)24(28,13-18-11-16-14-26-10-9-20(16)27-18)15-23(4,5)19-12-17(25)7-8-21(19)29-6/h7-12,14,27-28H,13,15H2,1-6H3
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50326933
PNG
(1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-met...)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C21H22F4N2O2/c1-19(2,16-9-14(22)4-5-18(16)29-3)12-20(28,21(23,24)25)10-15-8-13-6-7-26-11-17(13)27-15/h4-9,11,27-28H,10,12H2,1-3H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201100
PNG
(1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl...)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCC(=O)c2ccccc12)C(F)(F)F
Show InChI InChI=1S/C23H25F4NO3/c1-21(2,17-12-15(24)8-9-20(17)31-3)13-22(30,23(25,26)27)14-28-11-10-19(29)16-6-4-5-7-18(16)28/h4-9,12,30H,10-11,13-14H2,1-3H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay


J Med Chem 49: 7887-96 (2006)


Article DOI: 10.1021/jm061273t
BindingDB Entry DOI: 10.7270/Q2BG2PTB
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM32417
PNG
(furan-2-carboxamide deriv., 29)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(OCc2cc(C)n(C)n2)cn1)C1CCCCC1 |r|
Show InChI InChI=1S/C25H31N5O4/c1-16-13-18(29-30(16)3)15-33-19-9-10-20(27-14-19)21-11-12-22(34-21)24(31)28-23(25(32)26-2)17-7-5-4-6-8-17/h9-14,17,23H,4-8,15H2,1-3H3,(H,26,32)(H,28,31)/t23-/m0/s1
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n/an/a 4n/an/an/an/a7.537



Boehringer Ingelheim Pharmaceuticals



Assay Description
MMP-13 was assessed by using the EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.). This kit uses a 5-FAM/QXL 520 fluorescence resonance 10 energy tr...


Bioorg Med Chem Lett 19: 5321-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.151
BindingDB Entry DOI: 10.7270/Q22B8WCD
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330103
PNG
(CHEMBL1271608 | N-(5-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)nc1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)16-8-9-19(26-13-16)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,26,27,30)
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n/an/a 4.70n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201090
PNG
(1-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl...)
Show SMILES CC(C)(CC(O)(Cn1ccc(=O)c2ccccc12)C(F)(F)F)c1cc(F)ccc1O
Show InChI InChI=1S/C22H21F4NO3/c1-20(2,16-11-14(23)7-8-19(16)29)12-21(30,22(24,25)26)13-27-10-9-18(28)15-5-3-4-6-17(15)27/h3-11,29-30H,12-13H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay


J Med Chem 49: 7887-96 (2006)


Article DOI: 10.1021/jm061273t
BindingDB Entry DOI: 10.7270/Q2BG2PTB
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330103
PNG
(CHEMBL1271608 | N-(5-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)nc1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)16-8-9-19(26-13-16)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,26,27,30)
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-cDPPO from human Ephx2 by cell-based assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50001766
PNG
(CHEMBL3233279)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
Show InChI InChI=1S/C24H31FN2O/c1-16-7-8-18(25)12-20(16)23(5,6)15-24(28,22(2,3)4)13-19-11-17-14-26-10-9-21(17)27-19/h7-12,14,27-28H,13,15H2,1-6H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50001764
PNG
(CHEMBL3233278)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C1CC1
Show InChI InChI=1S/C23H27FN2O2/c1-22(2,19-11-17(24)6-7-21(19)28-3)14-23(27,16-4-5-16)12-18-10-15-13-25-9-8-20(15)26-18/h6-11,13,16,26-27H,4-5,12,14H2,1-3H3
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n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
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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n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression ...


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM32414
PNG
(furan-2-carboxamide deriv., 26)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(OCc2ccn[nH]2)cn1)C1CCCCC1 |r|
Show InChI InChI=1S/C23H27N5O4/c1-24-23(30)21(15-5-3-2-4-6-15)27-22(29)20-10-9-19(32-20)18-8-7-17(13-25-18)31-14-16-11-12-26-28-16/h7-13,15,21H,2-6,14H2,1H3,(H,24,30)(H,26,28)(H,27,29)/t21-/m0/s1
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n/an/a 6n/an/an/an/a7.537



Boehringer Ingelheim Pharmaceuticals



Assay Description
MMP-13 was assessed by using the EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.). This kit uses a 5-FAM/QXL 520 fluorescence resonance 10 energy tr...


Bioorg Med Chem Lett 19: 5321-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.151
BindingDB Entry DOI: 10.7270/Q22B8WCD
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201096
PNG
(1-[2-hydroxy-4-(2-hydroxyphenyl)-4-methyl-2-(trifl...)
Show SMILES CC(C)(CC(O)(Cn1ccc(=O)c2ccccc12)C(F)(F)F)c1ccccc1O
Show InChI InChI=1S/C22H22F3NO3/c1-20(2,16-8-4-6-10-19(16)28)13-21(29,22(23,24)25)14-26-12-11-18(27)15-7-3-5-9-17(15)26/h3-12,28-29H,13-14H2,1-2H3
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n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay


J Med Chem 49: 7887-96 (2006)


Article DOI: 10.1021/jm061273t
BindingDB Entry DOI: 10.7270/Q2BG2PTB
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM32412
PNG
(furan-2-carboxamide deriv., 24)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(OCc2cc3ccccc3o2)cn1)C1CCCCC1 |r|
Show InChI InChI=1S/C28H29N3O5/c1-29-28(33)26(18-7-3-2-4-8-18)31-27(32)25-14-13-24(36-25)22-12-11-20(16-30-22)34-17-21-15-19-9-5-6-10-23(19)35-21/h5-6,9-16,18,26H,2-4,7-8,17H2,1H3,(H,29,33)(H,31,32)/t26-/m0/s1
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n/an/a 6n/an/an/an/a7.537



Boehringer Ingelheim Pharmaceuticals



Assay Description
MMP-13 was assessed by using the EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.). This kit uses a 5-FAM/QXL 520 fluorescence resonance 10 energy tr...


Bioorg Med Chem Lett 19: 5321-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.151
BindingDB Entry DOI: 10.7270/Q22B8WCD
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330100
PNG
(CHEMBL1271550 | N-(4-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C22H15F3N4O/c23-22(24,25)20-13-19(16-7-4-12-26-14-16)28-29(20)18-10-8-17(9-11-18)27-21(30)15-5-2-1-3-6-15/h1-14H,(H,27,30)
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n/an/a 6.20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330099
PNG
(CHEMBL1271498 | N-(4-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccncc2)cc1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)19-12-18(15-2-1-9-26-13-15)28-29(19)17-5-3-16(4-6-17)27-20(30)14-7-10-25-11-8-14/h1-13H,(H,27,30)
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n/an/a 7.30n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50001819
PNG
(CHEMBL3233272)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(C)(C)C
Show InChI InChI=1S/C24H31FN2O2/c1-22(2,3)24(28,13-18-11-16-9-10-26-14-20(16)27-18)15-23(4,5)19-12-17(25)7-8-21(19)29-6/h7-12,14,27-28H,13,15H2,1-6H3
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50001764
PNG
(CHEMBL3233278)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C1CC1
Show InChI InChI=1S/C23H27FN2O2/c1-22(2,19-11-17(24)6-7-21(19)28-3)14-23(27,16-4-5-16)12-18-10-15-13-25-9-8-20(15)26-18/h6-11,13,16,26-27H,4-5,12,14H2,1-3H3
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression ...


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201104
PNG
(4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-...)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(c1)c(C)noc2=O)C(F)(F)F
Show InChI InChI=1S/C23H22F4N2O5/c1-12-16-10-14(6-7-15(16)19(30)34-29-12)28-20(31)22(32,23(25,26)27)11-21(2,3)17-9-13(24)5-8-18(17)33-4/h5-10,32H,11H2,1-4H3,(H,28,31)
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay


J Med Chem 49: 7887-96 (2006)


Article DOI: 10.1021/jm061273t
BindingDB Entry DOI: 10.7270/Q2BG2PTB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201082
PNG
(1-[2-hydroxy-4-(2-hydroxy-5-methylphenyl)-4-methyl...)
Show SMILES Cc1ccc(O)c(c1)C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc12)C(F)(F)F
Show InChI InChI=1S/C23H24F3NO3/c1-15-8-9-20(29)17(12-15)21(2,3)13-22(30,23(24,25)26)14-27-11-10-19(28)16-6-4-5-7-18(16)27/h4-12,29-30H,13-14H2,1-3H3
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay


J Med Chem 49: 7887-96 (2006)


Article DOI: 10.1021/jm061273t
BindingDB Entry DOI: 10.7270/Q2BG2PTB
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330105
PNG
(CHEMBL1271659 | N-(6-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)nn1)-c1cccnc1
Show InChI InChI=1S/C20H13F3N6O/c21-20(22,23)16-11-15(14-7-4-10-24-12-14)28-29(16)18-9-8-17(26-27-18)25-19(30)13-5-2-1-3-6-13/h1-12H,(H,25,26,30)
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n/an/a 8.80n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50001818
PNG
(CHEMBL3233271)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(C)C
Show InChI InChI=1S/C23H29FN2O2/c1-15(2)23(27,12-18-10-16-8-9-25-13-20(16)26-18)14-22(3,4)19-11-17(24)6-7-21(19)28-5/h6-11,13,15,26-27H,12,14H2,1-5H3
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50001767
PNG
(CHEMBL3233280)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C1CC1
Show InChI InChI=1S/C23H27FN2O/c1-15-4-7-18(24)11-20(15)22(2,3)14-23(27,17-5-6-17)12-19-10-16-13-25-9-8-21(16)26-19/h4,7-11,13,17,26-27H,5-6,12,14H2,1-3H3
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50001763
PNG
(CHEMBL3233277)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
Show InChI InChI=1S/C24H31FN2O2/c1-22(2,3)24(28,13-18-11-16-14-26-10-9-20(16)27-18)15-23(4,5)19-12-17(25)7-8-21(19)29-6/h7-12,14,27-28H,13,15H2,1-6H3
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression ...


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330104
PNG
(CHEMBL1271658 | N-(6-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)cn1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)19-9-8-16(13-26-19)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,27,30)
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n/an/a 9.90n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50326933
PNG
(1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-met...)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C21H22F4N2O2/c1-19(2,16-9-14(22)4-5-18(16)29-3)12-20(28,21(23,24)25)10-15-8-13-6-7-26-11-17(13)27-15/h4-9,11,27-28H,10,12H2,1-3H3
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression ...


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50071365
PNG
(5-Cyclopropyl-5H-4,5,6-triaza-dibenzo[a,d]cyclohep...)
Show SMILES C1CC1N1c2ncccc2C=Cc2cccnc12 |c:12|
Show InChI InChI=1S/C15H13N3/c1-3-11-5-6-12-4-2-10-17-15(12)18(13-7-8-13)14(11)16-9-1/h1-6,9-10,13H,7-8H2
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against HIV-1 mutant type reverse transcriptase (Y181C)


Bioorg Med Chem Lett 8: 2169-72 (1999)


BindingDB Entry DOI: 10.7270/Q2028QP0
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201086
PNG
(CHEMBL216273 | cis-1-[4-(5-fluoro-2-methoxyphenyl)...)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(CN1C[C@H](C)C(=O)[C@H](C)C1)C(F)(F)F |r|
Show InChI InChI=1S/C21H29F4NO3/c1-13-9-26(10-14(2)18(13)27)12-20(28,21(23,24)25)11-19(3,4)16-8-15(22)6-7-17(16)29-5/h6-8,13-14,28H,9-12H2,1-5H3/t13-,14+,20?
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay


J Med Chem 49: 7887-96 (2006)


Article DOI: 10.1021/jm061273t
BindingDB Entry DOI: 10.7270/Q2BG2PTB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50071364
PNG
(5-Ethyl-5H-4,5,6-triaza-dibenzo[a,d]cycloheptene |...)
Show SMILES CCN1c2ncccc2C=Cc2cccnc12 |c:10|
Show InChI InChI=1S/C14H13N3/c1-2-17-13-11(5-3-9-15-13)7-8-12-6-4-10-16-14(12)17/h3-10H,2H2,1H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against HIV-1 mutant type reverse transcriptase (P236L)


Bioorg Med Chem Lett 8: 2169-72 (1999)


BindingDB Entry DOI: 10.7270/Q2028QP0
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201109
PNG
(1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl...)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc12)C(F)(F)F
Show InChI InChI=1S/C23H23F4NO3/c1-21(2,17-12-15(24)8-9-20(17)31-3)13-22(30,23(25,26)27)14-28-11-10-19(29)16-6-4-5-7-18(16)28/h4-12,30H,13-14H2,1-3H3
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay


J Med Chem 49: 7887-96 (2006)


Article DOI: 10.1021/jm061273t
BindingDB Entry DOI: 10.7270/Q2BG2PTB
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1528
PNG
(5-chloro-2-ethyl-7-methyl-2,4,9,15-tetraazatricycl...)
Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cccnc12
Show InChI InChI=1S/C14H13ClN4O/c1-3-19-12-9(5-4-6-16-12)14(20)18-11-8(2)7-10(15)17-13(11)19/h4-7H,3H2,1-2H3,(H,18,20)
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n/an/a 10n/an/an/an/a7.825



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1539
PNG
(2-ethyl-5-[(2-hydroxyethyl)(methyl)amino]-7-methyl...)
Show SMILES CCN1c2nc(cc(C)c2NC(=O)c2cccnc12)N(C)CCO
Show InChI InChI=1S/C17H21N5O2/c1-4-22-15-12(6-5-7-18-15)17(24)20-14-11(2)10-13(19-16(14)22)21(3)8-9-23/h5-7,10,23H,4,8-9H2,1-3H3,(H,20,24)
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201094
PNG
(1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-...)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc12)C(F)(F)F
Show InChI InChI=1S/C23H23F4NO2/c1-15-8-9-16(24)12-18(15)21(2,3)13-22(30,23(25,26)27)14-28-11-10-20(29)17-6-4-5-7-19(17)28/h4-12,30H,13-14H2,1-3H3
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay


J Med Chem 49: 7887-96 (2006)


Article DOI: 10.1021/jm061273t
BindingDB Entry DOI: 10.7270/Q2BG2PTB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201083
PNG
(1-[2-hydroxy-4-(5-methoxy-2-methylphenyl)-4-methyl...)
Show SMILES COc1ccc(C)c(c1)C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc12)C(F)(F)F
Show InChI InChI=1S/C24H26F3NO3/c1-16-9-10-17(31-4)13-19(16)22(2,3)14-23(30,24(25,26)27)15-28-12-11-21(29)18-7-5-6-8-20(18)28/h5-13,30H,14-15H2,1-4H3
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n/an/a 11n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay


J Med Chem 49: 7887-96 (2006)


Article DOI: 10.1021/jm061273t
BindingDB Entry DOI: 10.7270/Q2BG2PTB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50001820
PNG
(CHEMBL3233273)
Show SMILES CCC(C)(C)C(O)(Cc1cc2ccncc2[nH]1)CC(C)(C)c1cc(F)ccc1OC
Show InChI InChI=1S/C25H33FN2O2/c1-7-24(4,5)25(29,14-19-12-17-10-11-27-15-21(17)28-19)16-23(2,3)20-13-18(26)8-9-22(20)30-6/h8-13,15,28-29H,7,14,16H2,1-6H3
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n/an/a 13n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50201111
PNG
(2-[(2,3-dihydrobenzo[1,4]oxazin-4-yl)methyl]-1,1,1...)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCOc2ccccc12)C(F)(F)F
Show InChI InChI=1S/C22H25F4NO3/c1-20(2,16-12-15(23)8-9-18(16)29-3)13-21(28,22(24,25)26)14-27-10-11-30-19-7-5-4-6-17(19)27/h4-9,12,28H,10-11,13-14H2,1-3H3
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n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay


J Med Chem 49: 7887-96 (2006)


Article DOI: 10.1021/jm061273t
BindingDB Entry DOI: 10.7270/Q2BG2PTB
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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n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
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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n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay


J Med Chem 49: 7887-96 (2006)


Article DOI: 10.1021/jm061273t
BindingDB Entry DOI: 10.7270/Q2BG2PTB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50001844
PNG
(CHEMBL3233274)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C1CC1
Show InChI InChI=1S/C23H27FN2O2/c1-22(2,19-11-17(24)6-7-21(19)28-3)14-23(27,16-4-5-16)12-18-10-15-8-9-25-13-20(15)26-18/h6-11,13,16,26-27H,4-5,12,14H2,1-3H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM32402
PNG
(furan-2-carboxamide deriv., 10)
Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(NC(=O)c2cccc(C)n2)cc1)C1CCCCC1 |r|
Show InChI InChI=1S/C27H30N4O4/c1-17-7-6-10-21(29-17)25(32)30-20-13-11-18(12-14-20)22-15-16-23(35-22)26(33)31-24(27(34)28-2)19-8-4-3-5-9-19/h6-7,10-16,19,24H,3-5,8-9H2,1-2H3,(H,28,34)(H,30,32)(H,31,33)/t24-/m0/s1
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n/an/a 17n/an/an/an/a7.537



Boehringer Ingelheim Pharmaceuticals



Assay Description
MMP-13 was assessed by using the EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.). This kit uses a 5-FAM/QXL 520 fluorescence resonance 10 energy tr...


Bioorg Med Chem Lett 19: 5321-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.151
BindingDB Entry DOI: 10.7270/Q22B8WCD
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50001865
PNG
(CHEMBL3233275)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C1CCC1
Show InChI InChI=1S/C24H29FN2O2/c1-23(2,20-12-18(25)7-8-22(20)29-3)15-24(28,17-5-4-6-17)13-19-11-16-9-10-26-14-21(16)27-19/h7-12,14,17,27-28H,4-6,13,15H2,1-3H3
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n/an/a 17n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50201099
PNG
(4-(2,3-dihydrobenzofuran-7-yl)-2-hydroxy-4-methyl-...)
Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4CCOc34)C(F)(F)F)cc12
Show InChI InChI=1S/C24H23F3N2O5/c1-13-17-11-15(7-8-16(17)20(30)34-29-13)28-21(31)23(32,24(25,26)27)12-22(2,3)18-6-4-5-14-9-10-33-19(14)18/h4-8,11,32H,9-10,12H2,1-3H3,(H,28,31)
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n/an/a 19n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay


J Med Chem 49: 7887-96 (2006)


Article DOI: 10.1021/jm061273t
BindingDB Entry DOI: 10.7270/Q2BG2PTB
More data for this
Ligand-Target Pair
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