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Compile Data Set for Download or QSAR

Found 272 hits with Last Name = 'emmanuel' and Initial = 'm'   
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
Cathepsin S


(Homo sapiens (Human))
BDBM50208836
PNG
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-4-...)
Show SMILES O=C(C[C@@H](CC1CCc2ccccc2C1)C(=O)N[C@@]1(CCN(C1)C1CCCCC1)C#N)N1CCOCC1 |w:5.4|
Show InChI InChI=1S/C30H42N4O3/c31-21-30(12-13-34(22-30)27-8-2-1-3-9-27)32-29(36)26(20-28(35)33-14-16-37-17-15-33)19-23-10-11-24-6-4-5-7-25(24)18-23/h4-7,23,26-27H,1-3,8-20,22H2,(H,32,36)/t23?,26-,30+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449077
PNG
(CHEMBL3126951)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnncc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C20H21F4N3O/c1-12-4-5-14(21)7-16(12)18(2,3)11-19(28,20(22,23)24)8-15-6-13-9-25-26-10-17(13)27-15/h4-7,9-10,27-28H,8,11H2,1-3H3
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449074
PNG
(CHEMBL3126954)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cncnc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C20H21F4N3O2/c1-18(2,15-7-13(21)4-5-16(15)29-3)10-19(28,20(22,23)24)8-14-6-12-9-25-11-26-17(12)27-14/h4-7,9,11,28H,8,10H2,1-3H3,(H,25,26,27)
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449056
PNG
(CHEMBL3126949)
Show SMILES Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ncncc2[nH]1)C(F)(F)F |r|
Show InChI InChI=1S/C20H21F4N3O/c1-12-4-5-13(21)6-15(12)18(2,3)10-19(28,20(22,23)24)8-14-7-16-17(27-14)9-25-11-26-16/h4-7,9,11,27-28H,8,10H2,1-3H3/t19-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449070
PNG
(CHEMBL3126935)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(ncc2[nH]1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C26H25F4N3O/c1-16-9-10-18(27)11-20(16)24(2,3)15-25(34,26(28,29)30)13-19-12-21-22(32-19)14-31-23(33-21)17-7-5-4-6-8-17/h4-12,14,32,34H,13,15H2,1-3H3
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449077
PNG
(CHEMBL3126951)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnncc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C20H21F4N3O/c1-12-4-5-14(21)7-16(12)18(2,3)11-19(28,20(22,23)24)8-15-6-13-9-25-26-10-17(13)27-15/h4-7,9-10,27-28H,8,11H2,1-3H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121542
PNG
(CHEMBL155560 | Thiophene-2-carboxylic acid {1-[(be...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)c1cccs1
Show InChI InChI=1S/C24H29N3O3S/c25-15-20(17-30-16-19-10-5-2-6-11-19)26-23(28)21(14-18-8-3-1-4-9-18)27-24(29)22-12-7-13-31-22/h2,5-7,10-13,18,20-21H,1,3-4,8-9,14,16-17H2,(H,26,28)(H,27,29)/t20-,21+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


J Med Chem 45: 5471-82 (2002)


BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121562
PNG
(CHEMBL153239 | Morpholine-4-carboxylic acid [1-(1-...)
Show SMILES O=C(N[C@@H](CCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C24H34N4O3/c25-18-21(12-11-19-7-3-1-4-8-19)26-23(29)22(17-20-9-5-2-6-10-20)27-24(30)28-13-15-31-16-14-28/h1,3-4,7-8,20-22H,2,5-6,9-17H2,(H,26,29)(H,27,30)/t21-,22-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


J Med Chem 45: 5471-82 (2002)


BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449057
PNG
(CHEMBL3126948)
Show SMILES Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2nnccc2[nH]1)C(F)(F)F |r|
Show InChI InChI=1S/C20H21F4N3O/c1-12-4-5-13(21)8-15(12)18(2,3)11-19(28,20(22,23)24)10-14-9-17-16(26-14)6-7-25-27-17/h4-9,26,28H,10-11H2,1-3H3/t19-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449060
PNG
(CHEMBL3126945)
Show SMILES CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(Cl)cc2CCOc12
Show InChI InChI=1S/C21H21ClF3N3O2/c1-19(2,15-6-13(22)5-12-3-4-30-18(12)15)10-20(29,21(23,24)25)8-14-7-16-17(28-14)9-26-11-27-16/h5-7,9,11,28-29H,3-4,8,10H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449063
PNG
(CHEMBL3126942)
Show SMILES CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1ccc(F)cc1O
Show InChI InChI=1S/C19H19F4N3O2/c1-17(2,13-4-3-11(20)5-16(13)27)9-18(28,19(21,22)23)7-12-6-14-15(26-12)8-24-10-25-14/h3-6,8,10,26-28H,7,9H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449067
PNG
(CHEMBL3126938)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(ncc2[nH]1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C24H28F4N4O2/c1-15-4-5-16(25)10-18(15)22(2,3)14-23(33,24(26,27)28)12-17-11-19-20(30-17)13-29-21(31-19)32-6-8-34-9-7-32/h4-5,10-11,13,30,33H,6-9,12,14H2,1-3H3
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449069
PNG
(CHEMBL3126936)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(ncc2[nH]1)-c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C25H24F4N4O/c1-15-6-7-17(26)9-19(15)23(2,3)14-24(34,25(27,28)29)11-18-10-20-21(32-18)13-31-22(33-20)16-5-4-8-30-12-16/h4-10,12-13,32,34H,11,14H2,1-3H3
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449076
PNG
(CHEMBL3126952)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(nnc2[nH]1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C26H25F4N3O/c1-16-9-10-19(27)13-21(16)24(2,3)15-25(34,26(28,29)30)14-20-11-18-12-22(32-33-23(18)31-20)17-7-5-4-6-8-17/h4-13,34H,14-15H2,1-3H3,(H,31,33)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121554
PNG
(CHEMBL356155 | N-{1-[(Benzyloxymethyl-cyano-methyl...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)c1ccncc1
Show InChI InChI=1S/C25H30N4O3/c26-16-22(18-32-17-20-9-5-2-6-10-20)28-25(31)23(15-19-7-3-1-4-8-19)29-24(30)21-11-13-27-14-12-21/h2,5-6,9-14,19,22-23H,1,3-4,7-8,15,17-18H2,(H,28,31)(H,29,30)/t22-,23+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


J Med Chem 45: 5471-82 (2002)


BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121549
PNG
(CHEMBL347111 | Morpholine-4-carboxylic acid {1-[(b...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C24H34N4O4/c25-16-21(18-32-17-20-9-5-2-6-10-20)26-23(29)22(15-19-7-3-1-4-8-19)27-24(30)28-11-13-31-14-12-28/h2,5-6,9-10,19,21-22H,1,3-4,7-8,11-15,17-18H2,(H,26,29)(H,27,30)/t21-,22+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


J Med Chem 45: 5471-82 (2002)


BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449055
PNG
(CHEMBL3126950)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nnccc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C20H21F4N3O/c1-12-4-5-13(21)8-15(12)18(2,3)11-19(28,20(22,23)24)10-14-9-17-16(26-14)6-7-25-27-17/h4-9,26,28H,10-11H2,1-3H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449064
PNG
(CHEMBL3126941)
Show SMILES CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O
Show InChI InChI=1S/C19H19F4N3O2/c1-17(2,13-5-11(20)3-4-16(13)27)9-18(28,19(21,22)23)7-12-6-14-15(26-12)8-24-10-25-14/h3-6,8,10,26-28H,7,9H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449061
PNG
(CHEMBL3126944)
Show SMILES CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(F)cc2CCOc12
Show InChI InChI=1S/C21H21F4N3O2/c1-19(2,15-6-13(22)5-12-3-4-30-18(12)15)10-20(29,21(23,24)25)8-14-7-16-17(28-14)9-26-11-27-16/h5-7,9,11,28-29H,3-4,8,10H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121575
PNG
(CHEMBL356442 | Morpholine-4-carboxylic acid (1-{[c...)
Show SMILES Cc1ccccc1COC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C25H36N4O4/c1-19-7-5-6-10-21(19)17-33-18-22(16-26)27-24(30)23(15-20-8-3-2-4-9-20)28-25(31)29-11-13-32-14-12-29/h5-7,10,20,22-23H,2-4,8-9,11-15,17-18H2,1H3,(H,27,30)(H,28,31)/t22-,23+/m1/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


J Med Chem 45: 5471-82 (2002)


BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449075
PNG
(CHEMBL3126953)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C20H21F4N3O/c1-12-4-5-13(21)6-15(12)18(2,3)10-19(28,20(22,23)24)8-14-7-16-17(27-14)9-25-11-26-16/h4-7,9,11,27-28H,8,10H2,1-3H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449070
PNG
(CHEMBL3126935)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(ncc2[nH]1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C26H25F4N3O/c1-16-9-10-18(27)11-20(16)24(2,3)15-25(34,26(28,29)30)13-19-12-21-22(32-19)14-31-23(33-21)17-7-5-4-6-8-17/h4-12,14,32,34H,13,15H2,1-3H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449066
PNG
(CHEMBL3126939)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(ncc2[nH]1)N1CCS(=O)(=O)CC1)C(F)(F)F
Show InChI InChI=1S/C24H28F4N4O3S/c1-15-4-5-16(25)10-18(15)22(2,3)14-23(33,24(26,27)28)12-17-11-19-20(30-17)13-29-21(31-19)32-6-8-36(34,35)9-7-32/h4-5,10-11,13,30,33H,6-9,12,14H2,1-3H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121581
PNG
(CHEMBL150253 | Morpholine-4-carboxylic acid (1-{[(...)
Show SMILES Clc1ccccc1COC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C24H33ClN4O4/c25-21-9-5-4-8-19(21)16-33-17-20(15-26)27-23(30)22(14-18-6-2-1-3-7-18)28-24(31)29-10-12-32-13-11-29/h4-5,8-9,18,20,22H,1-3,6-7,10-14,16-17H2,(H,27,30)(H,28,31)/t20-,22+/m1/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


J Med Chem 45: 5471-82 (2002)


BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121569
PNG
(CHEMBL153783 | Morpholine-4-carboxylic acid {1-[(b...)
Show SMILES CC(C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc1ccccc1)C#N
Show InChI InChI=1S/C22H32N4O4/c1-22(2,3)13-19(25-21(28)26-9-11-29-12-10-26)20(27)24-18(14-23)16-30-15-17-7-5-4-6-8-17/h4-8,18-19H,9-13,15-16H2,1-3H3,(H,24,27)(H,25,28)/t18-,19+/m1/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


J Med Chem 45: 5471-82 (2002)


BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449057
PNG
(CHEMBL3126948)
Show SMILES Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2nnccc2[nH]1)C(F)(F)F |r|
Show InChI InChI=1S/C20H21F4N3O/c1-12-4-5-13(21)8-15(12)18(2,3)11-19(28,20(22,23)24)10-14-9-17-16(26-14)6-7-25-27-17/h4-9,26,28H,10-11H2,1-3H3/t19-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449063
PNG
(CHEMBL3126942)
Show SMILES CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1ccc(F)cc1O
Show InChI InChI=1S/C19H19F4N3O2/c1-17(2,13-4-3-11(20)5-16(13)27)9-18(28,19(21,22)23)7-12-6-14-15(26-12)8-24-10-25-14/h3-6,8,10,26-28H,7,9H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121544
PNG
(CHEMBL153248 | Pyrazine-2-carboxylic acid {1-[(ben...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)c1cnccn1
Show InChI InChI=1S/C24H29N5O3/c25-14-20(17-32-16-19-9-5-2-6-10-19)28-23(30)21(13-18-7-3-1-4-8-18)29-24(31)22-15-26-11-12-27-22/h2,5-6,9-12,15,18,20-21H,1,3-4,7-8,13,16-17H2,(H,28,30)(H,29,31)/t20-,21+/m1/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


J Med Chem 45: 5471-82 (2002)


BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449065
PNG
(CHEMBL3126940)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C20H21F4N3O2/c1-18(2,14-6-12(21)4-5-17(14)29-3)10-19(28,20(22,23)24)8-13-7-15-16(27-13)9-25-11-26-15/h4-7,9,11,27-28H,8,10H2,1-3H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121561
PNG
(CHEMBL356167 | Morpholine-4-carboxylic acid (1-{[(...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc1cccc(Cl)c1)C#N
Show InChI InChI=1S/C21H29ClN4O4/c1-15(2)10-19(25-21(28)26-6-8-29-9-7-26)20(27)24-18(12-23)14-30-13-16-4-3-5-17(22)11-16/h3-5,11,15,18-19H,6-10,13-14H2,1-2H3,(H,24,27)(H,25,28)/t18-,19+/m1/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


J Med Chem 45: 5471-82 (2002)


BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121543
PNG
(CHEMBL435440 | Morpholine-4-carboxylic acid {1-[(c...)
Show SMILES O=C(N[C@H](C#N)c1ccccc1)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C22H30N4O3/c23-16-20(18-9-5-2-6-10-18)24-21(27)19(15-17-7-3-1-4-8-17)25-22(28)26-11-13-29-14-12-26/h2,5-6,9-10,17,19-20H,1,3-4,7-8,11-15H2,(H,24,27)(H,25,28)/t19-,20+/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


J Med Chem 45: 5471-82 (2002)


BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121545
PNG
(CHEMBL149523 | Morpholine-4-carboxylic acid (1-{[(...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc1ccccc1Cl)C#N
Show InChI InChI=1S/C21H29ClN4O4/c1-15(2)11-19(25-21(28)26-7-9-29-10-8-26)20(27)24-17(12-23)14-30-13-16-5-3-4-6-18(16)22/h3-6,15,17,19H,7-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-,19+/m1/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


J Med Chem 45: 5471-82 (2002)


BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
MAPK-Activated Protein Kinase 2 (MK2)


(Homo sapiens (Human))
BDBM30273
PNG
(carboline analog, 85)
Show SMILES CC1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc1nc(cs1)C(=O)NC1CCN(C)CC1
Show InChI InChI=1S/C23H26N6O3S/c1-12-10-24-22(32)19-18(12)15-9-13(3-4-16(15)26-19)20(30)28-23-27-17(11-33-23)21(31)25-14-5-7-29(2)8-6-14/h3-4,9,11-12,14,26H,5-8,10H2,1-2H3,(H,24,32)(H,25,31)(H,27,28,30)
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Diluted compounds and activated GST-MK2 were incubated in neutravidin coated plates (Pierce) in reaction buffer containing biotinylated GST-LSP1 and ...


Bioorg Med Chem Lett 17: 4664-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.101
BindingDB Entry DOI: 10.7270/Q23N21QP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449074
PNG
(CHEMBL3126954)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cncnc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C20H21F4N3O2/c1-18(2,15-7-13(21)4-5-16(15)29-3)10-19(28,20(22,23)24)8-14-6-12-9-25-11-26-17(12)27-14/h4-7,9,11,28H,8,10H2,1-3H3,(H,25,26,27)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449064
PNG
(CHEMBL3126941)
Show SMILES CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O
Show InChI InChI=1S/C19H19F4N3O2/c1-17(2,13-5-11(20)3-4-16(13)27)9-18(28,19(21,22)23)7-12-6-14-15(26-12)8-24-10-25-14/h3-6,8,10,26-28H,7,9H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449072
PNG
(CHEMBL3126933)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(cnc2[nH]1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C26H25F4N3O/c1-16-9-10-18(27)11-20(16)24(2,3)15-25(34,26(28,29)30)13-19-12-21-23(32-19)31-14-22(33-21)17-7-5-4-6-8-17/h4-12,14,34H,13,15H2,1-3H3,(H,31,32)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121558
PNG
(CHEMBL152940 | Morpholine-4-carboxylic acid (1-{[c...)
Show SMILES Cc1ccccc1COC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C23H34N4O4/c1-17-7-5-6-8-18(17)15-31-16-19(14-24)25-21(28)20(13-23(2,3)4)26-22(29)27-9-11-30-12-10-27/h5-8,19-20H,9-13,15-16H2,1-4H3,(H,25,28)(H,26,29)/t19-,20+/m1/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


J Med Chem 45: 5471-82 (2002)


BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449069
PNG
(CHEMBL3126936)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(ncc2[nH]1)-c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C25H24F4N4O/c1-15-6-7-17(26)9-19(15)23(2,3)14-24(34,25(27,28)29)11-18-10-20-21(32-18)13-31-22(33-20)16-5-4-8-30-12-16/h4-10,12-13,32,34H,11,14H2,1-3H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449076
PNG
(CHEMBL3126952)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(nnc2[nH]1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C26H25F4N3O/c1-16-9-10-19(27)13-21(16)24(2,3)15-25(34,26(28,29)30)14-20-11-18-12-22(32-33-23(18)31-20)17-7-5-4-6-8-17/h4-13,34H,14-15H2,1-3H3,(H,31,33)
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n/an/a 13n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449062
PNG
(CHEMBL3126943)
Show SMILES Cc1ccccc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C20H22F3N3O/c1-13-6-4-5-7-15(13)18(2,3)11-19(27,20(21,22)23)9-14-8-16-17(26-14)10-24-12-25-16/h4-8,10,12,26-27H,9,11H2,1-3H3
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n/an/a 13n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449060
PNG
(CHEMBL3126945)
Show SMILES CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(Cl)cc2CCOc12
Show InChI InChI=1S/C21H21ClF3N3O2/c1-19(2,15-6-13(22)5-12-3-4-30-18(12)15)10-20(29,21(23,24)25)8-14-7-16-17(28-14)9-26-11-27-16/h5-7,9,11,28-29H,3-4,8,10H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449056
PNG
(CHEMBL3126949)
Show SMILES Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ncncc2[nH]1)C(F)(F)F |r|
Show InChI InChI=1S/C20H21F4N3O/c1-12-4-5-13(21)6-15(12)18(2,3)10-19(28,20(22,23)24)8-14-7-16-17(27-14)9-25-11-26-16/h4-7,9,11,27-28H,8,10H2,1-3H3/t19-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208837
PNG
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-...)
Show SMILES CC1CCC(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@@]2(CCN(C2)C2CCCCC2)C#N)CC1 |wU:6.6,19.19,wD:19.32,(26.54,4.09,;25.2,3.32,;25.21,1.77,;23.88,1,;22.55,1.77,;21.23,.99,;21.24,-.56,;19.9,-1.32,;18.57,-.55,;18.57,.99,;17.23,-1.31,;15.9,-.54,;14.58,-1.31,;14.58,-2.85,;15.9,-3.62,;17.23,-2.85,;22.57,-1.32,;22.58,-2.86,;23.9,-.55,;25.24,-1.32,;24.77,-2.78,;26.01,-3.69,;27.26,-2.78,;26.78,-1.32,;28.72,-3.26,;29.03,-4.76,;30.49,-5.24,;31.64,-4.21,;31.32,-2.7,;29.85,-2.22,;25.98,.04,;26.71,1.4,;22.53,3.3,;23.87,4.08,)|
Show InChI InChI=1S/C27H44N4O3/c1-21-7-9-22(10-8-21)17-23(18-25(32)30-13-15-34-16-14-30)26(33)29-27(19-28)11-12-31(20-27)24-5-3-2-4-6-24/h21-24H,2-18,20H2,1H3,(H,29,33)/t21?,22?,23-,27+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449067
PNG
(CHEMBL3126938)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(ncc2[nH]1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C24H28F4N4O2/c1-15-4-5-16(25)10-18(15)22(2,3)14-23(33,24(26,27)28)12-17-11-19-20(30-17)13-29-21(31-19)32-6-8-34-9-7-32/h4-5,10-11,13,30,33H,6-9,12,14H2,1-3H3
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n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449055
PNG
(CHEMBL3126950)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nnccc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C20H21F4N3O/c1-12-4-5-13(21)8-15(12)18(2,3)11-19(28,20(22,23)24)10-14-9-17-16(26-14)6-7-25-27-17/h4-9,26,28H,10-11H2,1-3H3
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n/an/a 16n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121572
PNG
(CHEMBL150358 | Morpholine-4-carboxylic acid {1-[(c...)
Show SMILES CC(C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C18H30N4O3/c1-18(2,13-19)21-16(23)15(12-14-6-4-3-5-7-14)20-17(24)22-8-10-25-11-9-22/h14-15H,3-12H2,1-2H3,(H,20,24)(H,21,23)/t15-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


J Med Chem 45: 5471-82 (2002)


BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
MAPK-Activated Protein Kinase 2 (MK2)


(Homo sapiens (Human))
BDBM30265
PNG
(carboline analog, 77)
Show SMILES CC1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc1nc(cs1)C(=O)NCCN
Show InChI InChI=1S/C19H20N6O3S/c1-9-7-22-18(28)15-14(9)11-6-10(2-3-12(11)23-15)16(26)25-19-24-13(8-29-19)17(27)21-5-4-20/h2-3,6,8-9,23H,4-5,7,20H2,1H3,(H,21,27)(H,22,28)(H,24,25,26)
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n/an/a 17n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Diluted compounds and activated GST-MK2 were incubated in neutravidin coated plates (Pierce) in reaction buffer containing biotinylated GST-LSP1 and ...


Bioorg Med Chem Lett 17: 4664-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.101
BindingDB Entry DOI: 10.7270/Q23N21QP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449068
PNG
(CHEMBL3126937)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(ncc2[nH]1)N1CCCC1)C(F)(F)F
Show InChI InChI=1S/C24H28F4N4O/c1-15-6-7-16(25)10-18(15)22(2,3)14-23(33,24(26,27)28)12-17-11-19-20(30-17)13-29-21(31-19)32-8-4-5-9-32/h6-7,10-11,13,30,33H,4-5,8-9,12,14H2,1-3H3
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n/an/a 18n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence pol...


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50449066
PNG
(CHEMBL3126939)
Show SMILES Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2nc(ncc2[nH]1)N1CCS(=O)(=O)CC1)C(F)(F)F
Show InChI InChI=1S/C24H28F4N4O3S/c1-15-4-5-16(25)10-18(15)22(2,3)14-23(33,24(26,27)28)12-17-11-19-20(30-17)13-29-21(31-19)32-6-8-36(34,35)9-7-32/h4-5,10-11,13,30,33H,6-9,12,14H2,1-3H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs


J Med Chem 57: 1583-98 (2014)


Article DOI: 10.1021/jm4019178
BindingDB Entry DOI: 10.7270/Q23N24W5
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121541
PNG
(CHEMBL346448 | Morpholine-4-carboxylic acid (1-{[c...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc1ccccc1C)C#N
Show InChI InChI=1S/C22H32N4O4/c1-16(2)12-20(25-22(28)26-8-10-29-11-9-26)21(27)24-19(13-23)15-30-14-18-7-5-4-6-17(18)3/h4-7,16,19-20H,8-12,14-15H2,1-3H3,(H,24,27)(H,25,28)/t19-,20+/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


J Med Chem 45: 5471-82 (2002)


BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
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