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Compile Data Set for Download or QSAR

Found 1818 hits with Last Name = 'pliushchev' and Initial = 'ma'   
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
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235631
PNG
(CHEMBL4060827)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)C(C)=O)C1CCc2cccc(F)c12
Show InChI InChI=1S/C27H35FN4O/c1-19(33)30-13-15-31(16-14-30)22-10-7-20(8-11-22)23-17-32(18-26(23)29(2)3)25-12-9-21-5-4-6-24(28)27(21)25/h4-8,10-11,23,25-26H,9,12-18H2,1-3H3/t23-,25?,26+/m1/s1
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0.290n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay


Bioorg Med Chem Lett 27: 1576-1583 (2017)

More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235630
PNG
(CHEMBL4093096)
Show SMILES CN(C)[C@H]1CC(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12
Show InChI InChI=1S/C27H36FN3O2S/c1-29(2)26-18-21(23-12-9-20-5-4-6-25(28)27(20)23)17-24(26)19-7-10-22(11-8-19)30-13-15-31(16-14-30)34(3,32)33/h4-8,10-11,21,23-24,26H,9,12-18H2,1-3H3/t21?,23?,24-,26+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay


Bioorg Med Chem Lett 27: 1576-1583 (2017)

More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235643
PNG
(CHEMBL4076017)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1C1CCN(CC1)c1ccc(cn1)C(N)=O)C1CCc2cccc(F)c12
Show InChI InChI=1S/C26H34FN5O/c1-30(2)23-16-32(22-8-6-18-4-3-5-21(27)25(18)22)15-20(23)17-10-12-31(13-11-17)24-9-7-19(14-29-24)26(28)33/h3-5,7,9,14,17,20,22-23H,6,8,10-13,15-16H2,1-2H3,(H2,28,33)/t20-,22?,23+/m1/s1
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0.450n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 27: 1576-1583 (2017)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217096
PNG
(US9302989, 391)
Show SMILES CN1CCN(Cc2ccc3CN(Cc3c2)C(=O)Nc2ccc(cc2)-c2c[nH]c(=O)c3ccccc23)CC1
Show InChI InChI=1S/C30H31N5O2/c1-33-12-14-34(15-13-33)18-21-6-7-23-19-35(20-24(23)16-21)30(37)32-25-10-8-22(9-11-25)28-17-31-29(36)27-5-3-2-4-26(27)28/h2-11,16-17H,12-15,18-20H2,1H3,(H,31,36)(H,32,37)
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0.490n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235658
PNG
(CHEMBL4073166)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1C1CCN(CC1)c1cnc(cn1)C(N)=O
Show InChI InChI=1S/C24H33FN6O/c1-16-5-4-6-20(25)18(16)13-30-14-19(22(15-30)29(2)3)17-7-9-31(10-8-17)23-12-27-21(11-28-23)24(26)32/h4-6,11-12,17,19,22H,7-10,13-15H2,1-3H3,(H2,26,32)/t19-,22+/m1/s1
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0.650n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 27: 1576-1583 (2017)

More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235644
PNG
(CHEMBL4065766)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2c(cccc12)N1CCN(C)C(=O)C1
Show InChI InChI=1S/C28H36FN5O/c1-19-8-6-10-24(29)21(19)15-33-16-23(26(17-33)30(2)3)22-14-32(5)28-20(22)9-7-11-25(28)34-13-12-31(4)27(35)18-34/h6-11,14,23,26H,12-13,15-18H2,1-5H3/t23-,26+/m1/s1
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0.740n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 27: 1576-1583 (2017)

More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235632
PNG
(CHEMBL4077363)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2c(cccc12)C(=O)N1CC(F)C1
Show InChI InChI=1S/C27H32F2N4O/c1-17-7-5-10-24(29)21(17)14-32-15-23(25(16-32)30(2)3)22-13-31(4)26-19(22)8-6-9-20(26)27(34)33-11-18(28)12-33/h5-10,13,18,23,25H,11-12,14-16H2,1-4H3/t23-,25+/m1/s1
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1n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 27: 1576-1583 (2017)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217092
PNG
(US9302989, 387)
Show SMILES O=C(Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12)N1Cc2ccc(CN3CCCC3)cc2C1
Show InChI InChI=1S/C29H28N4O2/c34-28-26-6-2-1-5-25(26)27(16-30-28)21-9-11-24(12-10-21)31-29(35)33-18-22-8-7-20(15-23(22)19-33)17-32-13-3-4-14-32/h1-2,5-12,15-16H,3-4,13-14,17-19H2,(H,30,34)(H,31,35)
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1.39n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217094
PNG
(US9302989, 389)
Show SMILES CN(C)Cc1ccc2CN(Cc2c1)C(=O)Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C27H26N4O2/c1-30(2)15-18-7-8-20-16-31(17-21(20)13-18)27(33)29-22-11-9-19(10-12-22)25-14-28-26(32)24-6-4-3-5-23(24)25/h3-14H,15-17H2,1-2H3,(H,28,32)(H,29,33)
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1.74n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50202094
PNG
(CHEMBL375341 | N-(5-hydroxy-adamantan-2-yl)-2-(3-t...)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)CN1CC[C@@H](C1)C(F)(F)F)C(C3)C2
Show InChI InChI=1S/C17H25F3N2O2/c18-17(19,20)13-1-2-22(8-13)9-14(23)21-15-11-3-10-4-12(15)7-16(24,5-10)6-11/h10-13,15,24H,1-9H2,(H,21,23)/t10?,11?,12?,13-,15-,16-/m0/s1
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235649
PNG
(CHEMBL4059553)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1ccc(cc1)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C29H36FN5/c1-22-7-6-8-27(30)25(22)19-33-20-26(28(21-33)32(2)3)23-10-12-24(13-11-23)34-15-17-35(18-16-34)29-9-4-5-14-31-29/h4-14,26,28H,15-21H2,1-3H3/t26-,28+/m1/s1
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2.10n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay


Bioorg Med Chem Lett 27: 1576-1583 (2017)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217103
PNG
(US9302989, 398)
Show SMILES O=C(Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)N1Cc2ccc(CN3CCC3)cc2C1
Show InChI InChI=1S/C27H25N5O2/c33-26-24-5-2-1-4-23(24)25(29-30-26)19-8-10-22(11-9-19)28-27(34)32-16-20-7-6-18(14-21(20)17-32)15-31-12-3-13-31/h1-2,4-11,14H,3,12-13,15-17H2,(H,28,34)(H,30,33)
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2.20n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217085
PNG
(US9302989, 380)
Show SMILES O=C(Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)N1Cc2ccc(CN3CCCC3)cc2C1
Show InChI InChI=1S/C28H27N5O2/c34-27-25-6-2-1-5-24(25)26(30-31-27)20-9-11-23(12-10-20)29-28(35)33-17-21-8-7-19(15-22(21)18-33)16-32-13-3-4-14-32/h1-2,5-12,15H,3-4,13-14,16-18H2,(H,29,35)(H,31,34)
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2.30n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217083
PNG
(US9302989, 378)
Show SMILES Fc1cccc2c1c(n[nH]c2=O)-c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
Show InChI InChI=1S/C23H17FN4O2/c24-19-7-3-6-18-20(19)21(26-27-22(18)29)14-8-10-17(11-9-14)25-23(30)28-12-15-4-1-2-5-16(15)13-28/h1-11H,12-13H2,(H,25,30)(H,27,29)
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2.37n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217084
PNG
(US9302989, 379)
Show SMILES Fc1ccc2CN(Cc2c1)C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C23H17FN4O2/c24-17-8-5-15-12-28(13-16(15)11-17)23(30)25-18-9-6-14(7-10-18)21-19-3-1-2-4-20(19)22(29)27-26-21/h1-11H,12-13H2,(H,25,30)(H,27,29)
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2.40n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217095
PNG
(US9302989, 390)
Show SMILES CCN(CC)Cc1ccc2CN(Cc2c1)C(=O)Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C29H30N4O2/c1-3-32(4-2)17-20-9-10-22-18-33(19-23(22)15-20)29(35)31-24-13-11-21(12-14-24)27-16-30-28(34)26-8-6-5-7-25(26)27/h5-16H,3-4,17-19H2,1-2H3,(H,30,34)(H,31,35)
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2.45n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235648
PNG
(CHEMBL4081496)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1ccc(cc1)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C26H35FN4O/c1-19-6-5-7-25(27)23(19)16-29-17-24(26(18-29)28(3)4)21-8-10-22(11-9-21)31-14-12-30(13-15-31)20(2)32/h5-11,24,26H,12-18H2,1-4H3/t24-,26+/m1/s1
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2.60n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay


Bioorg Med Chem Lett 27: 1576-1583 (2017)

More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235647
PNG
(CHEMBL4068192)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1ccc(cc1)-c1cnn(CC(N)=O)c1
Show InChI InChI=1S/C25H30FN5O/c1-17-5-4-6-23(26)21(17)13-30-14-22(24(15-30)29(2)3)19-9-7-18(8-10-19)20-11-28-31(12-20)16-25(27)32/h4-12,22,24H,13-16H2,1-3H3,(H2,27,32)/t22-,24+/m1/s1
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2.60n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against neutral endopeptidase (NEP) from rat kidney


Bioorg Med Chem Lett 27: 1576-1583 (2017)

More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50202094
PNG
(CHEMBL375341 | N-(5-hydroxy-adamantan-2-yl)-2-(3-t...)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)CN1CC[C@@H](C1)C(F)(F)F)C(C3)C2
Show InChI InChI=1S/C17H25F3N2O2/c18-17(19,20)13-1-2-22(8-13)9-14(23)21-15-11-3-10-4-12(15)7-16(24,5-10)6-11/h10-13,15,24H,1-9H2,(H,21,23)/t10?,11?,12?,13-,15-,16-/m0/s1
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against rat 11beta-HSD1


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50202094
PNG
(CHEMBL375341 | N-(5-hydroxy-adamantan-2-yl)-2-(3-t...)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)CN1CC[C@@H](C1)C(F)(F)F)C(C3)C2
Show InChI InChI=1S/C17H25F3N2O2/c18-17(19,20)13-1-2-22(8-13)9-14(23)21-15-11-3-10-4-12(15)7-16(24,5-10)6-11/h10-13,15,24H,1-9H2,(H,21,23)/t10?,11?,12?,13-,15-,16-/m0/s1
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217324
PNG
(US9302989, 549)
Show SMILES O=C(Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)N1Cc2cccnc2C1
Show InChI InChI=1S/C22H17N5O2/c28-21-18-6-2-1-5-17(18)20(25-26-21)14-7-9-16(10-8-14)24-22(29)27-12-15-4-3-11-23-19(15)13-27/h1-11H,12-13H2,(H,24,29)(H,26,28)
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3.10n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217320
PNG
(US9302989, 374)
Show SMILES O=C(Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)N1Cc2ccccc2C1
Show InChI InChI=1S/C23H18N4O2/c28-22-20-8-4-3-7-19(20)21(25-26-22)15-9-11-18(12-10-15)24-23(29)27-13-16-5-1-2-6-17(16)14-27/h1-12H,13-14H2,(H,24,29)(H,26,28)
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3.60n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217088
PNG
(US9302989, 383)
Show SMILES CN1CCN(Cc2ccc3CN(Cc3c2)C(=O)Nc2ccc(cc2)-c2n[nH]c(=O)c3ccccc23)CC1
Show InChI InChI=1S/C29H30N6O2/c1-33-12-14-34(15-13-33)17-20-6-7-22-18-35(19-23(22)16-20)29(37)30-24-10-8-21(9-11-24)27-25-4-2-3-5-26(25)28(36)32-31-27/h2-11,16H,12-15,17-19H2,1H3,(H,30,37)(H,32,36)
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3.61n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50202102
PNG
(CHEMBL375156 | N-(5-Hydroxy-adamantan-2-yl)-2-[4-(...)
Show SMILES CC(N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Show InChI InChI=1S/C23H31F3N4O2/c1-14(21(31)28-20-16-8-15-9-17(20)12-22(32,10-15)11-16)29-4-6-30(7-5-29)19-3-2-18(13-27-19)23(24,25)26/h2-3,13-17,20,32H,4-12H2,1H3,(H,28,31)/t14?,15?,16?,17?,20-,22-
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4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against rat 11beta-HSD1


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50202087
PNG
(CHEMBL374728 | N-[(1R,3S)-5-hydroxy-2-adamantyl]-2...)
Show SMILES CC(N1CCc2ccc3OCOc3c2CC1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Show InChI InChI=1S/C24H32N2O4/c1-14(23(27)25-21-17-8-15-9-18(21)12-24(28,10-15)11-17)26-6-4-16-2-3-20-22(30-13-29-20)19(16)5-7-26/h2-3,14-15,17-18,21,28H,4-13H2,1H3,(H,25,27)/t14?,15?,17?,18?,21-,24-
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4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50202085
PNG
((R)-N-[(E)-5-hydroxy-2-adamantyl]-2-{4-[5-(trifluo...)
Show SMILES C[C@H](N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Show InChI InChI=1S/C23H31F3N4O2/c1-14(21(31)28-20-16-8-15-9-17(20)12-22(32,10-15)11-16)29-4-6-30(7-5-29)19-3-2-18(13-27-19)23(24,25)26/h2-3,13-17,20,32H,4-12H2,1H3,(H,28,31)/t14-,15?,16?,17?,20-,22-/m0/s1
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4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217086
PNG
(US9302989, 381)
Show SMILES O=C(Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12)N1Cc2ccc(CN3CCOCC3)cc2C1
Show InChI InChI=1S/C29H28N4O3/c34-28-26-4-2-1-3-25(26)27(16-30-28)21-7-9-24(10-8-21)31-29(35)33-18-22-6-5-20(15-23(22)19-33)17-32-11-13-36-14-12-32/h1-10,15-16H,11-14,17-19H2,(H,30,34)(H,31,35)
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4.12n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217089
PNG
(US9302989, 384)
Show SMILES O=C(Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12)N1Cc2ccc(cc2C1)C#N
Show InChI InChI=1S/C25H18N4O2/c26-12-16-5-6-18-14-29(15-19(18)11-16)25(31)28-20-9-7-17(8-10-20)23-13-27-24(30)22-4-2-1-3-21(22)23/h1-11,13H,14-15H2,(H,27,30)(H,28,31)
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4.24n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235660
PNG
(CHEMBL4072329)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1ccc(nc1)C1=CCN(CC1)C(=O)CS(C)(=O)=O
Show InChI InChI=1S/C27H35FN4O3S/c1-19-6-5-7-24(28)22(19)15-31-16-23(26(17-31)30(2)3)21-8-9-25(29-14-21)20-10-12-32(13-11-20)27(33)18-36(4,34)35/h5-10,14,23,26H,11-13,15-18H2,1-4H3/t23-,26+/m1/s1
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4.60n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 27: 1576-1583 (2017)

More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50202085
PNG
((R)-N-[(E)-5-hydroxy-2-adamantyl]-2-{4-[5-(trifluo...)
Show SMILES C[C@H](N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Show InChI InChI=1S/C23H31F3N4O2/c1-14(21(31)28-20-16-8-15-9-17(20)12-22(32,10-15)11-16)29-4-6-30(7-5-29)19-3-2-18(13-27-19)23(24,25)26/h2-3,13-17,20,32H,4-12H2,1H3,(H,28,31)/t14-,15?,16?,17?,20-,22-/m0/s1
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5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50202087
PNG
(CHEMBL374728 | N-[(1R,3S)-5-hydroxy-2-adamantyl]-2...)
Show SMILES CC(N1CCc2ccc3OCOc3c2CC1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Show InChI InChI=1S/C24H32N2O4/c1-14(23(27)25-21-17-8-15-9-18(21)12-24(28,10-15)11-17)26-6-4-16-2-3-20-22(30-13-29-20)19(16)5-7-26/h2-3,14-15,17-18,21,28H,4-13H2,1H3,(H,25,27)/t14?,15?,17?,18?,21-,24-
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5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50202102
PNG
(CHEMBL375156 | N-(5-Hydroxy-adamantan-2-yl)-2-[4-(...)
Show SMILES CC(N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Show InChI InChI=1S/C23H31F3N4O2/c1-14(21(31)28-20-16-8-15-9-17(20)12-22(32,10-15)11-16)29-4-6-30(7-5-29)19-3-2-18(13-27-19)23(24,25)26/h2-3,13-17,20,32H,4-12H2,1H3,(H,28,31)/t14?,15?,16?,17?,20-,22-
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5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50202105
PNG
(CHEMBL218093 | N-adamantan-2-yl-2-[4-(4-chloro-phe...)
Show SMILES Clc1ccc(cc1)N1CCN(CC(=O)NC2C3CC4CC(C3)CC2C4)CC1
Show InChI InChI=1S/C22H30ClN3O/c23-19-1-3-20(4-2-19)26-7-5-25(6-8-26)14-21(27)24-22-17-10-15-9-16(12-17)13-18(22)11-15/h1-4,15-18,22H,5-14H2,(H,24,27)
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5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50202093
PNG
(2-[3-(2-fluoro-phenoxy)-azetidin-1-yl]-N-(5-hydrox...)
Show SMILES CC(N1CC(C1)Oc1ccccc1F)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Show InChI InChI=1S/C22H29FN2O3/c1-13(25-11-17(12-25)28-19-5-3-2-4-18(19)23)21(26)24-20-15-6-14-7-16(20)10-22(27,8-14)9-15/h2-5,13-17,20,27H,6-12H2,1H3,(H,24,26)/t13?,14?,15?,16?,20-,22-
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5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217321
PNG
(US9302989, 376)
Show SMILES O=C(Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12)N1Cc2ccccc2C1
Show InChI InChI=1S/C24H19N3O2/c28-23-21-8-4-3-7-20(21)22(13-25-23)16-9-11-19(12-10-16)26-24(29)27-14-17-5-1-2-6-18(17)15-27/h1-13H,14-15H2,(H,25,28)(H,26,29)
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5.26n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235659
PNG
(CHEMBL4077273)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(CC(=O)N(C)C)c2ncccc12
Show InChI InChI=1S/C25H32FN5O/c1-17-8-6-10-22(26)19(17)12-30-13-21(23(15-30)28(2)3)20-14-31(16-24(32)29(4)5)25-18(20)9-7-11-27-25/h6-11,14,21,23H,12-13,15-16H2,1-5H3/t21-,23+/m1/s1
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5.30n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay


Bioorg Med Chem Lett 27: 1576-1583 (2017)

More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50202104
PNG
((E)-N-(5-methoxy-adamantan-2-yl)-2-[4-(5-trifluoro...)
Show SMILES CO[C@@]12CC3CC(C1)[C@H](NC(=O)C(C)N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(C3)C2
Show InChI InChI=1S/C24H33F3N4O2/c1-15(22(32)29-21-17-9-16-10-18(21)13-23(11-16,12-17)33-2)30-5-7-31(8-6-30)20-4-3-19(14-28-20)24(25,26)27/h3-4,14-18,21H,5-13H2,1-2H3,(H,29,32)/t15?,16?,17?,18?,21-,23-
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6n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50202090
PNG
(CHEMBL219443 | N-(7-hydroxy-5-methoxy-adamantan-2-...)
Show SMILES CO[C@]12CC3C[C@](O)(CC(C1)C3NC(=O)C(C)(C)N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C2
Show InChI InChI=1S/C25H35F3N4O3/c1-22(2,32-8-6-31(7-9-32)19-5-4-18(14-29-19)25(26,27)28)21(33)30-20-16-10-23(34)11-17(20)13-24(12-16,15-23)35-3/h4-5,14,16-17,20,34H,6-13,15H2,1-3H3,(H,30,33)/t16?,17?,20?,23-,24+
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6n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50202086
PNG
(CHEMBL219142 | N-[(E)-5-hydroxy-2-adamantyl]-2-{4-...)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)CN1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(C3)C2
Show InChI InChI=1S/C22H29F3N4O2/c23-22(24,25)17-1-2-18(26-12-17)29-5-3-28(4-6-29)13-19(30)27-20-15-7-14-8-16(20)11-21(31,9-14)10-15/h1-2,12,14-16,20,31H,3-11,13H2,(H,27,30)/t14?,15?,16?,20-,21-
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6n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against rat 11beta-HSD1


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217087
PNG
(US9302989, 382)
Show SMILES COc1ccc2CN(Cc2c1)C(=O)Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C25H21N3O3/c1-31-20-11-8-17-14-28(15-18(17)12-20)25(30)27-19-9-6-16(7-10-19)23-13-26-24(29)22-5-3-2-4-21(22)23/h2-13H,14-15H2,1H3,(H,26,29)(H,27,30)
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6.14n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217090
PNG
(US9302989, 385)
Show SMILES Clc1ccc2CN(Cc2c1)C(=O)Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C24H18ClN3O2/c25-18-8-5-16-13-28(14-17(16)11-18)24(30)27-19-9-6-15(7-10-19)22-12-26-23(29)21-4-2-1-3-20(21)22/h1-12H,13-14H2,(H,26,29)(H,27,30)
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6.51n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50202085
PNG
((R)-N-[(E)-5-hydroxy-2-adamantyl]-2-{4-[5-(trifluo...)
Show SMILES C[C@H](N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Show InChI InChI=1S/C23H31F3N4O2/c1-14(21(31)28-20-16-8-15-9-17(20)12-22(32,10-15)11-16)29-4-6-30(7-5-29)19-3-2-18(13-27-19)23(24,25)26/h2-3,13-17,20,32H,4-12H2,1H3,(H,28,31)/t14-,15?,16?,17?,20-,22-/m0/s1
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7n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50202093
PNG
(2-[3-(2-fluoro-phenoxy)-azetidin-1-yl]-N-(5-hydrox...)
Show SMILES CC(N1CC(C1)Oc1ccccc1F)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Show InChI InChI=1S/C22H29FN2O3/c1-13(25-11-17(12-25)28-19-5-3-2-4-18(19)23)21(26)24-20-15-6-14-7-16(20)10-22(27,8-14)9-15/h2-5,13-17,20,27H,6-12H2,1H3,(H,24,26)/t13?,14?,15?,16?,20-,22-
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7n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50202086
PNG
(CHEMBL219142 | N-[(E)-5-hydroxy-2-adamantyl]-2-{4-...)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)CN1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(C3)C2
Show InChI InChI=1S/C22H29F3N4O2/c23-22(24,25)17-1-2-18(26-12-17)29-5-3-28(4-6-29)13-19(30)27-20-15-7-14-8-16(20)11-21(31,9-14)10-15/h1-2,12,14-16,20,31H,3-11,13H2,(H,27,30)/t14?,15?,16?,20-,21-
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8n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50202097
PNG
(CHEMBL424937 | N-[(E)-5-hydroxy-2-adamantyl]-2-met...)
Show SMILES CC(C)(N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Show InChI InChI=1S/C24H33F3N4O2/c1-22(2,21(32)29-20-16-9-15-10-17(20)13-23(33,11-15)12-16)31-7-5-30(6-8-31)19-4-3-18(14-28-19)24(25,26)27/h3-4,14-17,20,33H,5-13H2,1-2H3,(H,29,32)/t15?,16?,17?,20-,23-
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8n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50202097
PNG
(CHEMBL424937 | N-[(E)-5-hydroxy-2-adamantyl]-2-met...)
Show SMILES CC(C)(N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Show InChI InChI=1S/C24H33F3N4O2/c1-22(2,21(32)29-20-16-9-15-10-17(20)13-23(33,11-15)12-16)31-7-5-30(6-8-31)19-4-3-18(14-28-19)24(25,26)27/h3-4,14-17,20,33H,5-13H2,1-2H3,(H,29,32)/t15?,16?,17?,20-,23-
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8n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50202095
PNG
(CHEMBL415429 | E-(2R)-(3R-fluoro-pyrrolidin-1-yl)-...)
Show SMILES C[C@@H](N1CC[C@@H](F)C1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Show InChI InChI=1S/C17H27FN2O2/c1-10(20-3-2-14(18)9-20)16(21)19-15-12-4-11-5-13(15)8-17(22,6-11)7-12/h10-15,22H,2-9H2,1H3,(H,19,21)/t10-,11?,12?,13?,14-,15-,17-/m1/s1
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9n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217099
PNG
(US9302989, 394)
Show SMILES FC(F)(F)c1cccc2c1c(n[nH]c2=O)-c1ccc(NC(=O)N2Cc3ccc(CN4CCCC4)cc3C2)cc1
Show InChI InChI=1S/C29H26F3N5O2/c30-29(31,32)24-5-3-4-23-25(24)26(34-35-27(23)38)19-8-10-22(11-9-19)33-28(39)37-16-20-7-6-18(14-21(20)17-37)15-36-12-1-2-13-36/h3-11,14H,1-2,12-13,15-17H2,(H,33,39)(H,35,38)
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9.30n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50202103
PNG
(CHEMBL374922 | N-(5,7-dihydroxy-adamantan-2-yl)-2-...)
Show SMILES CC(C)(N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)N[C@H]1C2C[C@]3(O)CC1C[C@](O)(C2)C3
Show InChI InChI=1S/C24H33F3N4O3/c1-21(2,20(32)29-19-15-9-22(33)11-16(19)12-23(34,10-15)14-22)31-7-5-30(6-8-31)18-4-3-17(13-28-18)24(25,26)27/h3-4,13,15-16,19,33-34H,5-12,14H2,1-2H3,(H,29,32)/t15?,16?,19-,22-,23+
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10n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in E. coli by SPA


J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223986
PNG
((3R,4S)-1-[(1S)-7-fluoroindan-1-yl]-N,N-dimethyl-4...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1cn(C)c2ccccc12)[C@H]1CCc2cccc(F)c12
Show InChI InChI=1S/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/m1/s1
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11n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 27: 1576-1583 (2017)

More data for this
Ligand-Target Pair
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