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Compile Data Set for Download or QSAR

Found 1049 hits with Last Name = 'powers' and Initial = 'jp'   
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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499195
PNG
(CHEMBL3735504)
Show SMILES CC(C)(C)C(=O)Nc1ccc2n([C@@H]3CC[C@H](CO)CC3)c(NC(=O)c3cccc(c3)C(F)(F)F)nc2c1
Show InChI InChI=1S/C27H31F3N4O3/c1-26(2,3)24(37)31-19-9-12-22-21(14-19)32-25(34(22)20-10-7-16(15-35)8-11-20)33-23(36)17-5-4-6-18(13-17)27(28,29)30/h4-6,9,12-14,16,20,35H,7-8,10-11,15H2,1-3H3,(H,31,37)(H,32,33,36)/t16-,20+
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0.340n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499203
PNG
(CHEMBL3736036)
Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C28H33F3N4O2/c29-28(30,31)22-6-4-5-21(16-22)26(37)33-27-32-24-15-20(17-34-13-2-1-3-14-34)9-12-25(24)35(27)23-10-7-19(18-36)8-11-23/h4-6,9,12,15-16,19,23,36H,1-3,7-8,10-11,13-14,17-18H2,(H,32,33,37)/t19-,23+
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0.420n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499205
PNG
(CHEMBL3734814)
Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2ccc(CO)cc12
Show InChI InChI=1S/C23H24F3N3O3/c24-23(25,26)17-3-1-2-16(11-17)21(32)28-22-27-19-9-6-15(13-31)10-20(19)29(22)18-7-4-14(12-30)5-8-18/h1-3,6,9-11,14,18,30-31H,4-5,7-8,12-13H2,(H,27,28,32)/t14-,18+
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0.480n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499208
PNG
(CHEMBL3734872)
Show SMILES O[C@H]1CC[C@@H](CC1)n1c(NC(=O)c2cccc(c2)[N+]([O-])=O)nc2cc(CN3CCCC3=O)ccc12
Show InChI InChI=1S/C25H27N5O5/c31-20-9-7-18(8-10-20)29-22-11-6-16(15-28-12-2-5-23(28)32)13-21(22)26-25(29)27-24(33)17-3-1-4-19(14-17)30(34)35/h1,3-4,6,11,13-14,18,20,31H,2,5,7-10,12,15H2,(H,26,27,33)/t18-,20-
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0.5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499194
PNG
(CHEMBL3734854)
Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)[N+]([O-])=O)nc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C27H33N5O4/c33-18-19-7-10-22(11-8-19)31-25-12-9-20(17-30-13-2-1-3-14-30)15-24(25)28-27(31)29-26(34)21-5-4-6-23(16-21)32(35)36/h4-6,9,12,15-16,19,22,33H,1-3,7-8,10-11,13-14,17-18H2,(H,28,29,34)/t19-,22+
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0.700n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 using variable cofactor NADPH concentration by Lineweaver burk plot


Bioorg Med Chem 16: 8922-31 (2008)


Article DOI: 10.1016/j.bmc.2008.08.065
BindingDB Entry DOI: 10.7270/Q22F7N8T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499197
PNG
(CHEMBL3736465)
Show SMILES OCCc1ccc(cc1)-n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C29H29F3N4O2/c30-29(31,32)23-6-4-5-22(18-23)27(38)34-28-33-25-17-21(19-35-14-2-1-3-15-35)9-12-26(25)36(28)24-10-7-20(8-11-24)13-16-37/h4-12,17-18,37H,1-3,13-16,19H2,(H,33,34,38)
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1.30n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499206
PNG
(CHEMBL3735949)
Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)[N+]([O-])=O)nc2cc(F)ccc12
Show InChI InChI=1S/C21H21FN4O4/c22-15-6-9-19-18(11-15)23-21(25(19)16-7-4-13(12-27)5-8-16)24-20(28)14-2-1-3-17(10-14)26(29)30/h1-3,6,9-11,13,16,27H,4-5,7-8,12H2,(H,23,24,28)/t13-,16+
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1.60n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 using variable substrate cortisol concentration by Lineweaver burk plot


Bioorg Med Chem 16: 8922-31 (2008)


Article DOI: 10.1016/j.bmc.2008.08.065
BindingDB Entry DOI: 10.7270/Q22F7N8T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499198
PNG
(CHEMBL3736278)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1
Show InChI InChI=1S/C27H25F3N4O/c28-27(29,30)21-9-7-8-20(17-21)25(35)32-26-31-23-16-19(18-33-14-5-2-6-15-33)12-13-24(23)34(26)22-10-3-1-4-11-22/h1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,31,32,35)
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2.80n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499199
PNG
(CHEMBL3735673)
Show SMILES O[C@H]1CC[C@@H](CC1)n1c(NC(=O)c2cccc(c2)[N+]([O-])=O)nc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C26H31N5O4/c32-22-10-8-20(9-11-22)30-24-12-7-18(17-29-13-2-1-3-14-29)15-23(24)27-26(30)28-25(33)19-5-4-6-21(16-19)31(34)35/h4-7,12,15-16,20,22,32H,1-3,8-11,13-14,17H2,(H,27,28,33)/t20-,22-
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2.80n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499202
PNG
(CHEMBL3735523)
Show SMILES O[C@H]1CC[C@@H](CC1)n1c(NC(=O)c2cccc(c2)[N+]([O-])=O)nc2cc(CN3CCOCC3)ccc12
Show InChI InChI=1S/C25H29N5O5/c31-21-7-5-19(6-8-21)29-23-9-4-17(16-28-10-12-35-13-11-28)14-22(23)26-25(29)27-24(32)18-2-1-3-20(15-18)30(33)34/h1-4,9,14-15,19,21,31H,5-8,10-13,16H2,(H,26,27,32)/t19-,21-
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3.80n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499200
PNG
(CHEMBL3735044)
Show SMILES OC[C@H]1CC[C@@H](CC1)n1c(NC(=O)c2cccc(c2)[N+]([O-])=O)nc2cc(F)ccc12
Show InChI InChI=1S/C21H21FN4O4/c22-15-6-9-19-18(11-15)23-21(25(19)16-7-4-13(12-27)5-8-16)24-20(28)14-2-1-3-17(10-14)26(29)30/h1-3,6,9-11,13,16,27H,4-5,7-8,12H2,(H,23,24,28)/t13-,16-
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6.40n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499210
PNG
(CHEMBL3734846)
Show SMILES O[C@H]1CC[C@@H](CC1)n1c(NC(=O)c2cccc(c2)[N+]([O-])=O)nc2cc(F)ccc12
Show InChI InChI=1S/C20H19FN4O4/c21-13-4-9-18-17(11-13)22-20(24(18)14-5-7-16(26)8-6-14)23-19(27)12-2-1-3-15(10-12)25(28)29/h1-4,9-11,14,16,26H,5-8H2,(H,22,23,27)/t14-,16-
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6.5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499211
PNG
(CHEMBL3735247)
Show SMILES OC[C@@H]1CC[C@@H](C1)n1c(NC(=O)c2cccc(c2)[N+]([O-])=O)nc2cc(F)ccc12
Show InChI InChI=1S/C20H19FN4O4/c21-14-5-7-18-17(10-14)22-20(24(18)15-6-4-12(8-15)11-26)23-19(27)13-2-1-3-16(9-13)25(28)29/h1-3,5,7,9-10,12,15,26H,4,6,8,11H2,(H,22,23,27)/t12-,15+/m1/s1
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7.80n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499204
PNG
(CHEMBL3735719)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1
Show InChI InChI=1S/C26H25N5O3/c32-25(20-8-7-11-22(17-20)31(33)34)28-26-27-23-16-19(18-29-14-5-2-6-15-29)12-13-24(23)30(26)21-9-3-1-4-10-21/h1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,27,28,32)
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8.20n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499207
PNG
(CHEMBL3735975)
Show SMILES OCc1ccc2n([C@H]3CC[C@H](O)CC3)c(NC(=O)c3cccc(c3)[N+]([O-])=O)nc2c1
Show InChI InChI=1S/C21H22N4O5/c26-12-13-4-9-19-18(10-13)22-21(24(19)15-5-7-17(27)8-6-15)23-20(28)14-2-1-3-16(11-14)25(29)30/h1-4,9-11,15,17,26-27H,5-8,12H2,(H,22,23,28)/t15-,17-
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11n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499201
PNG
(CHEMBL3736469)
Show SMILES OC[C@H]1CC[C@@H](C1)n1c(NC(=O)c2cccc(c2)[N+]([O-])=O)nc2cc(F)ccc12
Show InChI InChI=1S/C20H19FN4O4/c21-14-5-7-18-17(10-14)22-20(24(18)15-6-4-12(8-15)11-26)23-19(27)13-2-1-3-16(9-13)25(28)29/h1-3,5,7,9-10,12,15,26H,4,6,8,11H2,(H,22,23,27)/t12-,15-/m0/s1
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11n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50499197
PNG
(CHEMBL3736465)
Show SMILES OCCc1ccc(cc1)-n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C29H29F3N4O2/c30-29(31,32)23-6-4-5-22(18-23)27(38)34-28-33-25-17-21(19-35-14-2-1-3-15-35)9-12-26(25)36(28)24-10-7-20(8-11-24)13-16-37/h4-12,17-18,37H,1-3,13-16,19H2,(H,33,34,38)
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12n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRAK-1 (unknown origin)


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50499199
PNG
(CHEMBL3735673)
Show SMILES O[C@H]1CC[C@@H](CC1)n1c(NC(=O)c2cccc(c2)[N+]([O-])=O)nc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C26H31N5O4/c32-22-10-8-20(9-11-22)30-24-12-7-18(17-29-13-2-1-3-14-29)15-23(24)27-26(30)28-25(33)19-5-4-6-21(16-19)31(34)35/h4-7,12,15-16,20,22,32H,1-3,8-11,13-14,17H2,(H,27,28,33)/t20-,22-
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15n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50499199
PNG
(CHEMBL3735673)
Show SMILES O[C@H]1CC[C@@H](CC1)n1c(NC(=O)c2cccc(c2)[N+]([O-])=O)nc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C26H31N5O4/c32-22-10-8-20(9-11-22)30-24-12-7-18(17-29-13-2-1-3-14-29)15-23(24)27-26(30)28-25(33)19-5-4-6-21(16-19)31(34)35/h4-7,12,15-16,20,22,32H,1-3,8-11,13-14,17H2,(H,27,28,33)/t20-,22-
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18n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRAK-1 (unknown origin)


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50499194
PNG
(CHEMBL3734854)
Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)[N+]([O-])=O)nc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C27H33N5O4/c33-18-19-7-10-22(11-8-19)31-25-12-9-20(17-30-13-2-1-3-14-30)15-24(25)28-27(31)29-26(34)21-5-4-6-23(16-21)32(35)36/h4-6,9,12,15-16,19,22,33H,1-3,7-8,10-11,13-14,17-18H2,(H,28,29,34)/t19-,22+
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30n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50499209
PNG
(CHEMBL3735096)
Show SMILES OCCCn1c(NC(=O)c2cccc(c2)[N+]([O-])=O)nc2cc(F)ccc12
Show InChI InChI=1S/C17H15FN4O4/c18-12-5-6-15-14(10-12)19-17(21(15)7-2-8-23)20-16(24)11-3-1-4-13(9-11)22(25)26/h1,3-6,9-10,23H,2,7-8H2,(H,19,20,24)
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39n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50499194
PNG
(CHEMBL3734854)
Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)[N+]([O-])=O)nc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C27H33N5O4/c33-18-19-7-10-22(11-8-19)31-25-12-9-20(17-30-13-2-1-3-14-30)15-24(25)28-27(31)29-26(34)21-5-4-6-23(16-21)32(35)36/h4-6,9,12,15-16,19,22,33H,1-3,7-8,10-11,13-14,17-18H2,(H,28,29,34)/t19-,22+
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48n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRAK-1 (unknown origin)


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50499203
PNG
(CHEMBL3736036)
Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C28H33F3N4O2/c29-28(30,31)22-6-4-5-21(16-22)26(37)33-27-32-24-15-20(17-34-13-2-1-3-14-34)9-12-25(24)35(27)23-10-7-19(18-36)8-11-23/h4-6,9,12,15-16,19,23,36H,1-3,7-8,10-11,13-14,17-18H2,(H,32,33,37)/t19-,23+
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72n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRAK-1 (unknown origin)


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50499203
PNG
(CHEMBL3736036)
Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C28H33F3N4O2/c29-28(30,31)22-6-4-5-21(16-22)26(37)33-27-32-24-15-20(17-34-13-2-1-3-14-34)9-12-25(24)35(27)23-10-7-19(18-36)8-11-23/h4-6,9,12,15-16,19,23,36H,1-3,7-8,10-11,13-14,17-18H2,(H,32,33,37)/t19-,23+
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130n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50499204
PNG
(CHEMBL3735719)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1
Show InChI InChI=1S/C26H25N5O3/c32-25(20-8-7-11-22(17-20)31(33)34)28-26-27-23-16-19(18-29-14-5-2-6-15-29)12-13-24(23)30(26)21-9-3-1-4-10-21/h1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,27,28,32)
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374n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRAK-1 (unknown origin)


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM50499198
PNG
(CHEMBL3736278)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1
Show InChI InChI=1S/C27H25F3N4O/c28-27(29,30)21-9-7-8-20(17-21)25(35)32-26-31-23-16-19(18-33-14-5-2-6-15-33)12-13-24(23)34(26)22-10-3-1-4-11-22/h1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,31,32,35)
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608n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRAK-1 (unknown origin)


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50499197
PNG
(CHEMBL3736465)
Show SMILES OCCc1ccc(cc1)-n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C29H29F3N4O2/c30-29(31,32)23-6-4-5-22(18-23)27(38)34-28-33-25-17-21(19-35-14-2-1-3-15-35)9-12-26(25)36(28)24-10-7-20(8-11-24)13-16-37/h4-12,17-18,37H,1-3,13-16,19H2,(H,33,34,38)
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700n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50499204
PNG
(CHEMBL3735719)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1
Show InChI InChI=1S/C26H25N5O3/c32-25(20-8-7-11-22(17-20)31(33)34)28-26-27-23-16-19(18-29-14-5-2-6-15-29)12-13-24(23)30(26)21-9-3-1-4-10-21/h1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,27,28,32)
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800n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50499205
PNG
(CHEMBL3734814)
Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2ccc(CO)cc12
Show InChI InChI=1S/C23H24F3N3O3/c24-23(25,26)17-3-1-2-16(11-17)21(32)28-22-27-19-9-6-15(13-31)10-20(19)29(22)18-7-4-14(12-30)5-8-18/h1-3,6,9-11,14,18,30-31H,4-5,7-8,12-13H2,(H,27,28,32)/t14-,18+
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1.30E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50499198
PNG
(CHEMBL3736278)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1
Show InChI InChI=1S/C27H25F3N4O/c28-27(29,30)21-9-7-8-20(17-21)25(35)32-26-31-23-16-19(18-33-14-5-2-6-15-33)12-13-24(23)34(26)22-10-3-1-4-11-22/h1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,31,32,35)
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2.50E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50499195
PNG
(CHEMBL3735504)
Show SMILES CC(C)(C)C(=O)Nc1ccc2n([C@@H]3CC[C@H](CO)CC3)c(NC(=O)c3cccc(c3)C(F)(F)F)nc2c1
Show InChI InChI=1S/C27H31F3N4O3/c1-26(2,3)24(37)31-19-9-12-22-21(14-19)32-25(34(22)20-10-7-16(15-35)8-11-20)33-23(36)17-5-4-6-18(13-17)27(28,29)30/h4-6,9,12-14,16,20,35H,7-8,10-11,15H2,1-3H3,(H,31,37)(H,32,33,36)/t16-,20+
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2.50E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50184719
PNG
(CHEMBL208116 | N-(5-fluoro-1H-benzo[d]imidazol-2-y...)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)Nc1nc2ccc(F)cc2[nH]1
Show InChI InChI=1S/C14H9FN4O3/c15-9-4-5-11-12(7-9)17-14(16-11)18-13(20)8-2-1-3-10(6-8)19(21)22/h1-7H,(H2,16,17,18,20)
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4.50E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length IRAK-4 (unknown origin) using the biotinylated substrate RRRVTSPARRS by chemiluminescent ELISA


Bioorg Med Chem Lett 25: 5546-50 (2015)


BindingDB Entry DOI: 10.7270/Q29W0JG8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM28365
PNG
(CHEMBL512355 | N-[4-(2-cyanoethyl)cyclohexyl]-N-cy...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@H](CCC#N)CC1)C(F)(F)F
Show InChI InChI=1S/C22H27F3N2O2/c1-21(29,22(23,24)25)17-8-6-16(7-9-17)20(28)27(19-12-13-19)18-10-4-15(5-11-18)3-2-14-26/h6-9,15,18-19,29H,2-5,10-13H2,1H3/t15-,18-,21-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of 11beta-HSD1 in human adipocytes


J Med Chem 51: 3953-60 (2008)


Article DOI: 10.1021/jm800310g
BindingDB Entry DOI: 10.7270/Q2P84CSZ
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320340
PNG
((R)-(3-methyl-4-(4-p-tolylphthalazin-1-yl)piperazi...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(C)cc2)c2ccccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C27H26N4O/c1-19-12-14-21(15-13-19)25-23-10-6-7-11-24(23)26(29-28-25)31-17-16-30(18-20(31)2)27(32)22-8-4-3-5-9-22/h3-15,20H,16-18H2,1-2H3/t20-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248471
PNG
(1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-...)
Show SMILES C[C@@H]1CN(CC2(CC2)c2ccncc2)CCN1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F
Show InChI InChI=1S/C23H28F3N3O3S/c1-17-15-28(16-22(9-10-22)19-7-11-27-12-8-19)13-14-29(17)33(31,32)20-5-3-18(4-6-20)21(2,30)23(24,25)26/h3-8,11-12,17,30H,9-10,13-16H2,1-2H3/t17-,21?/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248519
PNG
(1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-...)
Show SMILES C[C@@H]1CN(CC2(CCC2)c2cccnc2)CCN1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F
Show InChI InChI=1S/C24H30F3N3O3S/c1-18-16-29(17-23(10-4-11-23)20-5-3-12-28-15-20)13-14-30(18)34(32,33)21-8-6-19(7-9-21)22(2,31)24(25,26)27/h3,5-9,12,15,18,31H,4,10-11,13-14,16-17H2,1-2H3/t18-,22?/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50334681
PNG
(((1R)-4-(N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hy...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](COC(N)=O)(CC1)c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C27H30F4N2O4/c1-25(36,27(29,30)31)18-4-2-17(3-5-18)23(34)33(21-10-11-21)22-12-14-26(15-13-22,16-37-24(32)35)19-6-8-20(28)9-7-19/h2-9,21-22,36H,10-16H2,1H3,(H2,32,35)/t22-,25-,26-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay


Bioorg Med Chem Lett 21: 405-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.129
BindingDB Entry DOI: 10.7270/Q2K937SB
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248472
PNG
(1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-...)
Show SMILES C[C@@H]1CN(CC2(CC2)c2cccnc2)CCN1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F
Show InChI InChI=1S/C23H28F3N3O3S/c1-17-15-28(16-22(9-10-22)19-4-3-11-27-14-19)12-13-29(17)33(31,32)20-7-5-18(6-8-20)21(2,30)23(24,25)26/h3-8,11,14,17,30H,9-10,12-13,15-16H2,1-2H3/t17-,21?/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50331363
PNG
((S)-3'-cyclopropyl-4'-(4-(1,1,1-trifluoro-2-hydrox...)
Show SMILES C[C@](O)(c1ccc(cc1)S(=O)(=O)c1ccc(cc1C1CC1)-c1ccc(cc1)C#N)C(F)(F)F
Show InChI InChI=1S/C25H20F3NO3S/c1-24(30,25(26,27)28)20-9-11-21(12-10-20)33(31,32)23-13-8-19(14-22(23)18-6-7-18)17-4-2-16(15-29)3-5-17/h2-5,8-14,18,30H,6-7H2,1H3/t24-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 7071-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.097
BindingDB Entry DOI: 10.7270/Q21G0MHX
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50334680
PNG
(((1R)-4-(N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hy...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](COC(N)=O)(CC1)c1ccccc1F)C(F)(F)F
Show InChI InChI=1S/C27H30F4N2O4/c1-25(36,27(29,30)31)18-8-6-17(7-9-18)23(34)33(19-10-11-19)20-12-14-26(15-13-20,16-37-24(32)35)21-4-2-3-5-22(21)28/h2-9,19-20,36H,10-16H2,1H3,(H2,32,35)/t20-,25-,26-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay


Bioorg Med Chem Lett 21: 405-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.129
BindingDB Entry DOI: 10.7270/Q2K937SB
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM28369
PNG
(N-{4-[(1-cyanocyclopropyl)methyl]cyclohexyl}-N-cyc...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@H](CC2(CC2)C#N)CC1)C(F)(F)F
Show InChI InChI=1S/C24H29F3N2O2/c1-22(31,24(25,26)27)18-6-4-17(5-7-18)21(30)29(20-10-11-20)19-8-2-16(3-9-19)14-23(15-28)12-13-23/h4-7,16,19-20,31H,2-3,8-14H2,1H3/t16-,19-,22-/m0/s1
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n/an/a 0.600n/an/an/an/a7.522



Amgen Inc



Assay Description
Enzyme assays were performed using purified recombinant human 11beta-HSD1. The fractional conversion of cortisone to cortisol was used to determine e...


Bioorg Med Chem Lett 19: 1797-801 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.058
BindingDB Entry DOI: 10.7270/Q2FB5180
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248518
PNG
(1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-...)
Show SMILES C[C@@H]1CN(CC2(CCC2)c2ccncc2)CCN1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F
Show InChI InChI=1S/C24H30F3N3O3S/c1-18-16-29(17-23(10-3-11-23)20-8-12-28-13-9-20)14-15-30(18)34(32,33)21-6-4-19(5-7-21)22(2,31)24(25,26)27/h4-9,12-13,18,31H,3,10-11,14-17H2,1-2H3/t18-,22?/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248521
PNG
(1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-...)
Show SMILES C[C@@H]1CN(CC2(CCCC2)c2cccnc2)CCN1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F
Show InChI InChI=1S/C25H32F3N3O3S/c1-19-17-30(18-24(11-3-4-12-24)21-6-5-13-29-16-21)14-15-31(19)35(33,34)22-9-7-20(8-10-22)23(2,32)25(26,27)28/h5-10,13,16,19,32H,3-4,11-12,14-15,17-18H2,1-2H3/t19-,23?/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320341
PNG
((R)-(4-(4-(4-chlorophenyl)phthalazin-1-yl)-3-methy...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(Cl)cc2)c2ccccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C26H23ClN4O/c1-18-17-30(26(32)20-7-3-2-4-8-20)15-16-31(18)25-23-10-6-5-9-22(23)24(28-29-25)19-11-13-21(27)14-12-19/h2-14,18H,15-17H2,1H3/t18-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM28365
PNG
(CHEMBL512355 | N-[4-(2-cyanoethyl)cyclohexyl]-N-cy...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@H](CCC#N)CC1)C(F)(F)F
Show InChI InChI=1S/C22H27F3N2O2/c1-21(29,22(23,24)25)17-8-6-16(7-9-17)20(28)27(19-12-13-19)18-10-4-15(5-11-18)3-2-14-26/h6-9,15,18-19,29H,2-5,10-13H2,1H3/t15-,18-,21-/m0/s1
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n/an/a 0.700n/an/an/an/a7.522



Amgen Inc



Assay Description
Enzyme assays were performed using purified recombinant human 11beta-HSD1. The fractional conversion of cortisone to cortisol was used to determine e...


Bioorg Med Chem Lett 19: 1797-801 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.058
BindingDB Entry DOI: 10.7270/Q2FB5180
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50243635
PNG
((S)-N-[trans-4-(4-Cyanophenyl)cyclohexyl]-4-[1,1,1...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@H](CC1)c1ccc(cc1)C#N)C(F)(F)F
Show InChI InChI=1S/C26H27F3N2O2/c1-25(33,26(27,28)29)21-10-6-20(7-11-21)24(32)31(23-14-15-23)22-12-8-19(9-13-22)18-4-2-17(16-30)3-5-18/h2-7,10-11,19,22-23,33H,8-9,12-15H2,1H3/t19-,22-,25-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay


J Med Chem 51: 3953-60 (2008)


Article DOI: 10.1021/jm800310g
BindingDB Entry DOI: 10.7270/Q2P84CSZ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM28365
PNG
(CHEMBL512355 | N-[4-(2-cyanoethyl)cyclohexyl]-N-cy...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@H](CCC#N)CC1)C(F)(F)F
Show InChI InChI=1S/C22H27F3N2O2/c1-21(29,22(23,24)25)17-8-6-16(7-9-17)20(28)27(19-12-13-19)18-10-4-15(5-11-18)3-2-14-26/h6-9,15,18-19,29H,2-5,10-13H2,1H3/t15-,18-,21-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay


J Med Chem 51: 3953-60 (2008)


Article DOI: 10.1021/jm800310g
BindingDB Entry DOI: 10.7270/Q2P84CSZ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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