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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50019128   
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
11-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))
BDBM50202089
PNG
(CHEMBL373889 | N-[(Z)-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 |r,wU:7.8,1.0,TLB:6:1:29:4.5.7,8:7:2.1.30:29,0:1:29:4.5.7,THB:6:5:2.1.30:29,7:5:2:30.28.29,7:28:2:4.6.5,(-8.66,-21.61,;-8.65,-20.07,;-10.16,-20.47,;-8.95,-19.21,;-7.63,-19.71,;-6.23,-19.38,;-7.26,-20.65,;-6.2,-17.86,;-4.9,-17.02,;-3.53,-17.72,;-3.46,-19.26,;-2.24,-16.89,;-.87,-17.59,;-.84,-19.14,;.5,-19.88,;1.82,-19.08,;1.79,-17.54,;.44,-16.8,;3.14,-19.88,;3.11,-21.42,;4.42,-22.21,;5.77,-21.47,;5.8,-19.92,;4.48,-19.13,;7.09,-22.26,;8.42,-23.03,;6.31,-23.59,;7.88,-20.94,;-7.59,-17.26,;-8.94,-17.72,;-8.64,-18.49,)|
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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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human 11beta-HSD2 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 type 2


(Homo sapiens (Human))
BDBM50202092
PNG
(CHEMBL386029 | N-[(E)-5-fluoro-2-adamantyl]-2-{4-[...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC(=O)N[C@H]2C3CC4CC2C[C@](F)(C4)C3)CC1 |r,wU:18.18,wD:25.27,TLB:18:19:27:22.23.24,17:18:27.21.22:24,THB:20:21:24:28.19.18,20:19:27.21.22:24,18:23:27:28.20.19,(7.79,-3.68,;6.48,-2.88,;5.67,-4.19,;7.31,-1.58,;5.18,-2.06,;3.82,-2.77,;2.52,-1.94,;2.59,-.41,;3.95,.31,;5.25,-.51,;1.29,.42,;-.05,-.34,;-1.37,.43,;-1.36,1.98,;-2.7,2.72,;-4.02,1.93,;-4,.39,;-5.37,2.68,;-6.69,1.89,;-6.77,.36,;-7.84,-.87,;-9.22,-.24,;-9.15,1.34,;-8.06,2.53,;-9.43,2.11,;-9.48,.63,;-10.85,1.23,;-10.74,-.6,;-8.18,.08,;-.04,2.74,;1.3,1.96,)|
Show InChI InChI=1S/C22H28F4N4O/c23-21-9-14-7-15(10-21)20(16(8-14)11-21)28-19(31)13-29-3-5-30(6-4-29)18-2-1-17(12-27-18)22(24,25)26/h1-2,12,14-16,20H,3-11,13H2,(H,28,31)/t14?,15?,16?,20-,21-
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n/an/a>2.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human 11beta-HSD2 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 type 2


(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 |r,wU:17.18,wD:24.27,TLB:17:18:26:21.22.23,16:17:26.20.21:23,THB:19:20:23:27.18.17,19:18:26.20.21:23,17:22:26:27.19.18,(24.76,-36.3,;24.78,-37.84,;26.12,-38.59,;26.53,-40.07,;28.01,-39.66,;27.6,-38.17,;29.34,-40.41,;30.67,-39.62,;32.01,-40.38,;33.33,-39.6,;33.31,-38.06,;31.96,-37.3,;30.64,-38.09,;29.3,-37.34,;23.45,-38.62,;23.47,-40.16,;22.11,-37.87,;20.83,-38.72,;20.83,-40.25,;19.82,-41.54,;18.42,-40.98,;18.4,-39.39,;19.43,-38.15,;18.09,-38.64,;18.11,-40.12,;16.55,-39.48,;16.92,-41.41,;19.44,-40.61,)|
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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n/an/a 5.60E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human 11beta-HSD2 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 type 2


(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 |r,wU:19.21,wD:26.30,TLB:19:20:28:23.24.25,18:19:28.22.23:25,THB:21:22:25:29.20.19,21:20:28.22.23:25,19:24:28:29.21.20,(.95,-44.73,;.96,-46.27,;2.31,-47.02,;2.21,-48.56,;3.35,-49.6,;4.88,-49.34,;5.66,-50.67,;7.21,-50.65,;7.96,-49.29,;9.45,-48.94,;9.58,-47.41,;8.17,-46.82,;7.17,-47.97,;5.63,-48,;5.05,-46.58,;3.56,-46.15,;-.36,-47.05,;-.34,-48.59,;-1.7,-46.3,;-2.98,-47.15,;-2.99,-48.68,;-3.99,-49.97,;-5.4,-49.41,;-5.41,-47.83,;-4.38,-46.58,;-5.73,-47.07,;-5.71,-48.55,;-7.26,-47.91,;-6.9,-49.84,;-4.38,-49.04,)|
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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n/an/a 6.20E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human 11beta-HSD2 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 type 2


(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 |r,wU:7.8,wD:1.0,TLB:4:3:30:6.5.7,4:5:2.3.29:30,THB:7:5:2:29.28.30,7:28:2:6.4.5,8:7:2.3.29:30,(1.8,-8.48,;3.15,-9.25,;1.93,-10.52,;3.44,-10.11,;4.84,-10.69,;5.87,-9.43,;4.47,-9.76,;5.9,-7.9,;7.19,-7.07,;8.56,-7.77,;8.64,-9.31,;9.85,-6.93,;11.23,-7.63,;11.25,-9.18,;12.59,-9.92,;13.92,-9.13,;13.88,-7.59,;12.53,-6.84,;15.23,-9.92,;15.2,-11.46,;16.52,-12.26,;17.87,-11.51,;17.89,-9.96,;16.57,-9.18,;19.19,-12.31,;20.51,-13.07,;18.4,-13.63,;19.98,-10.98,;4.51,-7.31,;3.45,-8.53,;3.16,-7.77,)|
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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n/an/a>1.00E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human 11beta-HSD2 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 type 2


(Homo sapiens (Human))
BDBM50202106
PNG
(CHEMBL218758 | E-(2S)-(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 |r,TLB:11:12:20:15.16.17,10:11:20.14.15:17,THB:13:14:17:21.12.11,13:12:20.14.15:17,11:16:20:21.13.12|
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-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human 11beta-HSD2 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 type 2


(Homo sapiens (Human))
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 |r,TLB:11:12:20:15.16.17,10:11:20.14.15:17,THB:13:14:17:21.12.11,13:12:20.14.15:17,11:16:20:21.13.12|
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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n/an/a>1.00E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human 11beta-HSD2 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 type 2


(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 |r,wU:21.22,wD:28.31,TLB:21:22:30:25.26.27,20:21:30.24.25:27,THB:23:24:27:31.22.21,23:22:30.24.25:27,21:26:30:31.23.22,(-1.15,-33.95,;-1.14,-35.49,;.19,-36.26,;.19,-37.8,;1.52,-38.56,;2.85,-37.8,;2.85,-36.25,;1.52,-35.48,;4.19,-38.57,;4.18,-40.11,;5.51,-40.88,;6.84,-40.11,;6.84,-38.56,;5.51,-37.8,;8.18,-40.88,;9.46,-41.72,;8.99,-39.57,;7.38,-42.19,;-2.48,-36.27,;-2.47,-37.81,;-3.81,-35.5,;-5.14,-36.28,;-5.24,-37.8,;-6.33,-39.02,;-7.7,-38.37,;-7.61,-36.79,;-6.5,-35.62,;-7.88,-36.01,;-7.95,-37.5,;-9.42,-37,;-9.22,-38.7,;-6.66,-38.06,)|
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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n/an/a>1.00E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human 11beta-HSD2 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 type 2


(Homo sapiens (Human))
BDBM50202091
PNG
(CHEMBL384364 | N-adamantan-2-yl-2-[4-(3-cyano-pyri...)
Show SMILES O=C(CN1CCN(CC1)c1ncccc1C#N)NC1C2CC3CC(C2)CC1C3 |TLB:24:23:27:20.19.18,24:19:22.23.25:27,THB:18:19:22:25.26.27,18:26:22:20.24.19,17:18:22.23.25:27,(-3.45,-1.05,;-3.53,.49,;-2.23,1.33,;-.86,.63,;-.83,-.92,;.51,-1.66,;1.83,-.87,;1.8,.67,;.45,1.42,;3.15,-1.66,;4.49,-.92,;5.8,-1.7,;5.78,-3.25,;4.43,-4,;3.11,-3.2,;1.76,-3.94,;.42,-4.69,;-4.9,1.19,;-6.19,.36,;-6.22,-1.17,;-7.62,-1.5,;-8.94,-.99,;-10.15,-2.26,;-8.65,-1.85,;-7.25,-2.43,;-8.63,-.27,;-7.58,.95,;-8.93,.49,)|
Show InChI InChI=1S/C22H29N5O/c23-13-17-2-1-3-24-22(17)27-6-4-26(5-7-27)14-20(28)25-21-18-9-15-8-16(11-18)12-19(21)10-15/h1-3,15-16,18-19,21H,4-12,14H2,(H,25,28)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human 11beta-HSD2 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 type 2


(Homo sapiens (Human))
BDBM50202098
PNG
(CHEMBL218143 | N-(1-hydroxy-adamantan-2-yl)-2-[4-(...)
Show SMILES OC12CC3CC(CC(C3)C1NC(=O)CN1CCN(CC1)c1ccc(cn1)C(F)(F)F)C2 |TLB:10:9:4.5.30:2,THB:6:5:2:8.7.9,6:7:4.5.30:2,9:7:4:30.1.2,9:1:4:8.6.7,0:1:4:8.6.7|
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)27-20-16-8-14-7-15(9-16)11-21(20,31)10-14/h1-2,12,14-16,20,31H,3-11,13H2,(H,27,30)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human 11beta-HSD2 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 type 2


(Homo sapiens (Human))
BDBM50202099
PNG
(CHEMBL218358 | N-[(Z)-5-fluoro-2-adamantyl]-2-{4-[...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC(=O)N[C@H]2C3CC4CC2C[C@@](F)(C4)C3)CC1 |r,wU:18.18,25.27,TLB:28:25:22:20.19.18,18:19:27:24.23.22,17:18:27.25.24:22,26:25:22:20.19.18,THB:28:19:27.25.24:22,18:23:27:20.28.19,(27.71,-3.18,;26.4,-2.38,;25.59,-3.69,;27.23,-1.08,;25.1,-1.55,;23.74,-2.27,;22.44,-1.44,;22.51,.1,;23.87,.81,;25.16,-.01,;21.21,.92,;19.87,.16,;18.55,.93,;18.56,2.48,;17.22,3.23,;15.9,2.44,;15.92,.9,;14.55,3.18,;13.23,2.39,;13.15,.87,;11.74,.58,;10.43,1.13,;10.49,2.61,;11.86,3.03,;10.77,1.84,;10.7,.26,;10.64,-1.27,;9.18,-.09,;12.08,-.37,;19.88,3.24,;21.22,2.46,)|
Show InChI InChI=1S/C22H28F4N4O/c23-21-9-14-7-15(10-21)20(16(8-14)11-21)28-19(31)13-29-3-5-30(6-4-29)18-2-1-17(12-27-18)22(24,25)26/h1-2,12,14-16,20H,3-11,13H2,(H,28,31)/t14?,15?,16?,20-,21+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human 11beta-HSD2 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 type 2


(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 |r,wU:7.8,wD:1.0,15.18,TLB:4:3:23:6.5.7,4:5:2.3.22:23,THB:7:5:2:22.21.23,7:21:2:6.4.5,8:7:2.3.22:23,(11.97,-27.52,;13.48,-28.24,;12.23,-29.46,;13.75,-29.11,;15.13,-29.73,;16.2,-28.5,;14.79,-28.79,;16.28,-26.98,;17.6,-26.18,;18.94,-26.93,;18.97,-28.47,;20.23,-26.07,;21.58,-26.81,;22.97,-26.15,;24.03,-27.27,;23.29,-28.62,;21.78,-28.33,;23.95,-30.01,;24.71,-31.34,;22.59,-30.72,;25.32,-29.31,;14.91,-26.34,;13.82,-27.52,;13.54,-26.75,)|
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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n/an/a>1.00E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human 11beta-HSD2 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 type 2


(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 |r,wU:22.23,wD:29.32,TLB:22:23:31:26.27.28,21:22:31.25.26:28,THB:24:25:28:32.23.22,24:23:31.25.26:28,22:27:31:32.24.23,(20.61,-48.3,;19.75,-47.03,;18.89,-45.75,;21.02,-46.15,;22.39,-46.86,;23.68,-46.03,;23.61,-44.49,;22.24,-43.79,;20.94,-44.62,;24.94,-43.71,;26.27,-44.47,;27.6,-43.69,;27.58,-42.15,;26.23,-41.39,;24.91,-42.18,;28.91,-41.36,;30.21,-40.56,;29.7,-42.68,;28.12,-40.04,;18.46,-47.89,;18.49,-49.43,;17.12,-47.14,;15.8,-47.93,;15.72,-49.46,;14.65,-50.69,;13.27,-50.06,;13.33,-48.48,;14.43,-47.29,;13.06,-47.71,;13,-49.19,;11.69,-48.37,;11.75,-50.41,;14.31,-49.74,)|
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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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human 11beta-HSD2 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