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Compile Data Set for Download or QSAR

Found 234 hits with Last Name = 'swales' and Initial = 'jg'   
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 1


(Homo sapiens (Human))
BDBM50448693
PNG
(CHEMBL3127857)
Show SMILES OC12CC3CC(C1)C(NC(=O)c1sc(OC4CC(C4)C#N)nc1[C@H]1CCCO1)C(C3)C2 |r,wD:23.25,TLB:8:7:29:30.1.2,6:1:7.5.4:29,THB:6:5:29:30.1.2,2:1:7:4.3.29,2:3:7:30.6.1,0:1:7:4.3.29,0:1:7.5.4:29,(20.14,-39,;18.6,-39.04,;18.64,-37.51,;17.25,-36.9,;16.19,-38.12,;16.16,-39.71,;17.56,-40.3,;14.66,-40.1,;13.33,-40.87,;12,-40.11,;11.99,-38.57,;10.66,-40.88,;9.43,-39.96,;8.17,-40.84,;6.72,-40.34,;5.61,-41.41,;4.08,-41.4,;4.06,-42.94,;5.6,-42.96,;2.95,-44.01,;1.85,-45.09,;8.63,-42.31,;10.17,-42.34,;11.05,-43.6,;10.56,-45.05,;11.79,-45.98,;13.05,-45.09,;12.6,-43.62,;15.88,-38.85,;15.89,-37.35,;17.19,-39.36,)|
Show InChI InChI=1S/C23H29N3O4S/c24-11-13-6-16(7-13)30-22-26-19(17-2-1-3-29-17)20(31-22)21(27)25-18-14-4-12-5-15(18)10-23(28,8-12)9-14/h12-18,28H,1-10H2,(H,25,27)/t12?,13?,14?,15?,16?,17-,18?,23?/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448706
PNG
(CHEMBL3127854)
Show SMILES COc1nc([C@H]2CCCO2)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:22.25,wD:15.16,5.4,TLB:14:15:19:21.22.24,25:22:15.16.17:19,THB:25:16:19:21.22.24,24:22:15:17.18.19,24:18:15:21.25.22,23:22:15:17.18.19,23:22:15.16.17:19,(.87,-30.81,;2.03,-29.8,;3.48,-30.3,;3.94,-31.77,;5.48,-31.79,;6.36,-33.05,;5.87,-34.5,;7.1,-35.43,;8.36,-34.54,;7.91,-33.07,;5.97,-30.33,;4.74,-29.41,;7.31,-29.56,;7.3,-28.02,;8.64,-30.32,;9.97,-29.55,;11.47,-29.16,;11.5,-27.57,;12.56,-26.36,;11.2,-26.81,;11.19,-28.3,;12.5,-28.81,;13.91,-28.49,;15.45,-28.45,;13.95,-26.96,;12.87,-29.75,)|
Show InChI InChI=1S/C19H26N2O4S/c1-24-18-21-15(13-3-2-4-25-13)16(26-18)17(22)20-14-11-5-10-6-12(14)9-19(23,7-10)8-11/h10-14,23H,2-9H2,1H3,(H,20,22)/t10?,11?,12?,13-,14-,19-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448731
PNG
(CHEMBL3127868)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(OCC4CC4)nc1C1CC1)C(C3)C2 |r,wU:1.0,wD:7.8,TLB:8:7:25:26.1.2,6:1:7.5.4:25,THB:6:5:25:26.1.2,2:1:7:4.3.25,2:3:7:26.6.1,0:1:7:4.3.25,0:1:7.5.4:25,(19.29,-27.92,;17.75,-27.95,;17.79,-26.42,;16.4,-25.82,;15.34,-27.03,;15.31,-28.62,;16.72,-29.21,;13.81,-29.01,;12.48,-29.79,;11.15,-29.02,;11.14,-27.48,;9.82,-29.8,;8.59,-28.87,;7.33,-29.76,;5.87,-29.26,;4.71,-30.27,;3.25,-29.77,;2.23,-28.61,;1.73,-30.06,;7.78,-31.23,;9.32,-31.26,;10.21,-32.51,;10.34,-34.04,;11.6,-33.16,;15.03,-27.76,;15.04,-26.27,;16.35,-28.27,)|
Show InChI InChI=1S/C21H28N2O3S/c24-19(22-16-14-5-12-6-15(16)9-21(25,7-12)8-14)18-17(13-3-4-13)23-20(27-18)26-10-11-1-2-11/h11-16,25H,1-10H2,(H,22,24)/t12?,14?,15?,16-,21-
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n/an/a 0.430n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448704
PNG
(CHEMBL3127856)
Show SMILES COC[C@H](C)Oc1nc([C@H]2CCCO2)c(s1)C(=O)NC1C2CC3CC1CC(O)(C3)C2 |r,wU:3.3,wD:9.8,TLB:18:19:23:25.26.28,29:26:19.20.21:23,THB:29:20:23:25.26.28,28:26:19:21.22.23,28:22:19:25.29.26,27:26:19:21.22.23,27:26:19.20.21:23,(31.36,-30.47,;32.82,-30.97,;33.98,-29.96,;35.44,-30.46,;35.73,-31.97,;36.6,-29.45,;38.06,-29.95,;38.51,-31.42,;40.05,-31.44,;40.93,-32.7,;40.44,-34.15,;41.67,-35.08,;42.93,-34.19,;42.48,-32.72,;40.55,-29.98,;39.32,-29.06,;41.88,-29.21,;41.87,-27.67,;43.21,-29.97,;44.54,-29.2,;46.04,-28.81,;46.07,-27.22,;47.13,-26.01,;45.78,-26.46,;45.76,-27.95,;47.08,-28.46,;48.48,-28.14,;50.02,-28.1,;48.52,-26.61,;47.45,-29.4,)|
Show InChI InChI=1S/C22H32N2O5S/c1-12(11-27-2)29-21-24-18(16-4-3-5-28-16)19(30-21)20(25)23-17-14-6-13-7-15(17)10-22(26,8-13)9-14/h12-17,26H,3-11H2,1-2H3,(H,23,25)/t12-,13?,14?,15?,16+,17?,22?/m0/s1
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n/an/a 0.450n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448705
PNG
(CHEMBL3127855)
Show SMILES COCCOc1nc([C@H]2CCCO2)c(s1)C(=O)NC1C2CC3CC1CC(O)(C3)C2 |r,wD:8.7,TLB:17:18:22:24.25.27,28:25:18.19.20:22,THB:28:19:22:24.25.27,27:25:18:20.21.22,27:21:18:24.28.25,26:25:18:20.21.22,26:25:18.19.20:22,(13.52,-30.59,;14.98,-31.09,;16.14,-30.08,;17.6,-30.58,;18.76,-29.57,;20.21,-30.07,;20.66,-31.54,;22.2,-31.57,;23.09,-32.83,;22.6,-34.28,;23.83,-35.2,;25.09,-34.32,;24.64,-32.85,;22.7,-30.11,;21.47,-29.18,;24.03,-29.33,;24.03,-27.79,;25.37,-30.1,;26.7,-29.32,;28.2,-28.94,;28.22,-27.34,;29.29,-26.13,;27.93,-26.58,;27.92,-28.07,;29.23,-28.58,;30.64,-28.26,;32.18,-28.23,;30.68,-26.73,;29.6,-29.52,)|
Show InChI InChI=1S/C21H30N2O5S/c1-26-5-6-28-20-23-17(15-3-2-4-27-15)18(29-20)19(24)22-16-13-7-12-8-14(16)11-21(25,9-12)10-13/h12-16,25H,2-11H2,1H3,(H,22,24)/t12?,13?,14?,15-,16?,21?/m1/s1
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n/an/a 0.490n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448734
PNG
(CHEMBL3127865)
Show SMILES COC[C@H](C)Oc1nc(C2CC2)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:24.27,3.3,wD:17.18,TLB:16:17:21:23.24.26,27:24:17.18.19:21,THB:27:18:21:23.24.26,26:24:17:19.20.21,26:20:17:23.27.24,25:24:17:19.20.21,25:24:17.18.19:21,(1.68,-19.21,;3.13,-19.71,;4.29,-18.7,;5.75,-19.2,;6.05,-20.71,;6.91,-18.18,;8.37,-18.68,;8.82,-20.16,;10.36,-20.18,;11.25,-21.43,;11.39,-22.97,;12.65,-22.08,;10.86,-18.72,;9.63,-17.8,;12.19,-17.95,;12.18,-16.41,;13.53,-18.71,;14.86,-17.94,;16.36,-17.55,;16.38,-15.96,;17.44,-14.74,;16.09,-15.2,;16.07,-16.69,;17.39,-17.2,;18.8,-16.88,;20.34,-16.84,;18.84,-15.35,;17.76,-18.14,)|
Show InChI InChI=1S/C21H30N2O4S/c1-11(10-26-2)27-20-23-17(13-3-4-13)18(28-20)19(24)22-16-14-5-12-6-15(16)9-21(25,7-12)8-14/h11-16,25H,3-10H2,1-2H3,(H,22,24)/t11-,12?,14?,15?,16-,21-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448733
PNG
(CHEMBL3127866)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(O[C@@H]4CCCO4)nc1C1CC1)C(C3)C2 |r,wU:1.0,wD:7.8,15.15,TLB:8:7:26:27.1.2,6:1:7.5.4:26,THB:6:5:26:27.1.2,2:1:7:4.3.26,2:3:7:27.6.1,0:1:7:4.3.26,0:1:7.5.4:26,(39.73,-16.8,;38.19,-16.84,;38.23,-15.31,;36.84,-14.7,;35.78,-15.92,;35.75,-17.51,;37.16,-18.1,;34.25,-17.9,;32.92,-18.67,;31.59,-17.91,;31.58,-16.37,;30.26,-18.68,;29.03,-17.76,;27.77,-18.64,;26.31,-18.14,;25.07,-19.06,;25.08,-20.61,;23.62,-21.09,;22.71,-19.85,;23.6,-18.6,;28.22,-20.12,;29.76,-20.14,;30.65,-21.39,;30.78,-22.93,;32.04,-22.04,;35.47,-16.65,;35.49,-15.16,;36.79,-17.16,)|
Show InChI InChI=1S/C21H28N2O4S/c24-19(22-16-13-6-11-7-14(16)10-21(25,8-11)9-13)18-17(12-3-4-12)23-20(28-18)27-15-2-1-5-26-15/h11-16,25H,1-10H2,(H,22,24)/t11?,13?,14?,15-,16-,21-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448701
PNG
(CHEMBL3127861)
Show SMILES CC(C)Oc1nc(C2CC2)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:22.25,wD:15.16,TLB:14:15:19:21.22.24,25:22:15.16.17:19,THB:25:16:19:21.22.24,24:22:15:17.18.19,24:18:15:21.25.22,23:22:15:17.18.19,23:22:15.16.17:19,(39.67,-54.36,;41.13,-54.86,;41.43,-56.37,;42.29,-53.85,;43.75,-54.35,;44.2,-55.82,;45.74,-55.85,;46.63,-57.1,;46.77,-58.63,;48.03,-57.75,;46.24,-54.39,;45.01,-53.47,;47.57,-53.61,;47.56,-52.07,;48.91,-54.38,;50.24,-53.6,;51.74,-53.22,;51.76,-51.63,;52.82,-50.41,;51.47,-50.86,;51.45,-52.35,;52.77,-52.87,;54.18,-52.54,;55.71,-52.51,;54.21,-51.01,;53.14,-53.8,)|
Show InChI InChI=1S/C20H28N2O3S/c1-10(2)25-19-22-16(12-3-4-12)17(26-19)18(23)21-15-13-5-11-6-14(15)9-20(24,7-11)8-13/h10-15,24H,3-9H2,1-2H3,(H,21,23)/t11?,13?,14?,15-,20-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448697
PNG
(CHEMBL3127858)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(OC4CCOCC4)nc1[C@H]1CCCO1)C(C3)C2 |r,wU:1.0,wD:7.8,23.25,TLB:8:7:29:30.1.2,6:1:7.5.4:29,THB:6:5:29:30.1.2,2:1:7:4.3.29,2:3:7:30.6.1,0:1:7:4.3.29,0:1:7.5.4:29,(41.98,-39.31,;40.44,-39.34,;40.47,-37.81,;39.08,-37.21,;38.02,-38.42,;38,-40.01,;39.4,-40.6,;36.5,-40.4,;35.17,-41.18,;33.83,-40.41,;33.82,-38.87,;32.5,-41.19,;31.27,-40.26,;30.01,-41.15,;28.55,-40.65,;27.22,-41.43,;25.89,-40.66,;24.57,-41.43,;24.57,-42.97,;25.91,-43.74,;27.24,-42.97,;30.46,-42.62,;32,-42.64,;32.88,-43.9,;32.39,-45.36,;33.62,-46.28,;34.88,-45.4,;34.43,-43.92,;37.71,-39.15,;37.73,-37.66,;39.03,-39.66,)|
Show InChI InChI=1S/C23H32N2O5S/c26-21(24-18-14-8-13-9-15(18)12-23(27,10-13)11-14)20-19(17-2-1-5-29-17)25-22(31-20)30-16-3-6-28-7-4-16/h13-18,27H,1-12H2,(H,24,26)/t13?,14?,15?,17-,18-,23-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448702
PNG
(CHEMBL3127860)
Show SMILES CCOc1nc(C2CC2)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:21.24,wD:14.15,TLB:13:14:18:20.21.23,24:21:14.15.16:18,THB:24:15:18:20.21.23,23:21:14:16.17.18,23:17:14:20.24.21,22:21:14:16.17.18,22:21:14.15.16:18,(18.99,-53.98,;20.45,-54.48,;21.61,-53.47,;23.07,-53.97,;23.52,-55.44,;25.06,-55.47,;25.95,-56.72,;26.09,-58.25,;27.35,-57.37,;25.56,-54.01,;24.33,-53.09,;26.89,-53.23,;26.88,-51.69,;28.23,-54,;29.56,-53.22,;31.06,-52.84,;31.08,-51.25,;32.14,-50.03,;30.79,-50.48,;30.77,-51.97,;32.09,-52.49,;33.5,-52.16,;35.04,-52.13,;33.53,-50.63,;32.46,-53.42,)|
Show InChI InChI=1S/C19H26N2O3S/c1-2-24-18-21-15(11-3-4-11)16(25-18)17(22)20-14-12-5-10-6-13(14)9-19(23,7-10)8-12/h10-14,23H,2-9H2,1H3,(H,20,22)/t10?,12?,13?,14-,19-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50392216
PNG
(CHEMBL2153191 | US8673938, 7)
Show SMILES CCCSc1nc(ccc1C(=O)NC1CCCCC1)N1CCC[C@@H](CC(O)=O)C1 |r|
Show InChI InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of 11betaHSD1 in human isolated adipocytes using [3H]cortisone as substrate after 6 hrs by flow scintillation analysis


J Med Chem 55: 5951-64 (2012)


Article DOI: 10.1021/jm300592r
BindingDB Entry DOI: 10.7270/Q24F1RTK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50399335
PNG
(CHEMBL2177609)
Show SMILES CC(C)(C)c1c(cnn1-c1ccc(cc1)C(O)=O)C(=O)NC1C2CC3CC(C2)CC1C3 |TLB:20:21:23.30.24:28.26.27,30:29:27:23.24.25,THB:20:21:27:23.24.25,30:24:21.29.28:27,25:24:21:28.26.27,25:26:21:23.30.24,(26.01,-25.71,;26.64,-24.31,;28.17,-24.15,;27.4,-25.64,;25.74,-23.06,;26.22,-21.6,;24.97,-20.69,;23.72,-21.6,;24.2,-23.06,;23.29,-24.31,;21.76,-24.13,;20.85,-25.38,;21.48,-26.79,;23.02,-26.95,;23.91,-25.7,;20.57,-28.04,;19.04,-27.88,;21.2,-29.44,;27.68,-21.12,;28,-19.62,;28.82,-22.16,;30.29,-21.68,;31.49,-20.41,;32.81,-20.9,;34.21,-20.55,;34.22,-19.02,;32.82,-18.44,;31.48,-18.92,;31.79,-19.67,;31.79,-21.26,;33.2,-21.83,)|
Show InChI InChI=1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of 11betaHSD1 in human adipocytes assessed as cortisone to cortisol conversion by scintillation counting method


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50394015
PNG
(CHEMBL2158468)
Show SMILES CCCSc1nc(ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N(C)C |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(1.9,-44.89,;.56,-45.66,;-.77,-44.89,;-.77,-43.35,;-2.11,-42.59,;-3.45,-43.36,;-4.78,-42.59,;-4.78,-41.04,;-3.45,-40.27,;-2.11,-41.04,;-.78,-40.26,;-.79,-38.72,;.55,-41.03,;1.88,-40.25,;3.05,-38.95,;4.39,-39.41,;5.78,-39.04,;4.79,-40.33,;3.37,-39.8,;3.34,-38.2,;4.35,-36.96,;4.34,-35.41,;5.76,-37.51,;3.01,-37.46,;-6.11,-43.36,;-7.45,-42.59,;-6.12,-44.9,)|
Show InChI InChI=1S/C21H31N3O2S/c1-4-7-27-20-16(5-6-17(22-20)24(2)3)19(25)23-18-14-8-13-9-15(18)12-21(26,10-13)11-14/h5-6,13-15,18,26H,4,7-12H2,1-3H3,(H,23,25)/t13?,14?,15?,18-,21-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11betaHSD1 by HTRF assay


Bioorg Med Chem Lett 22: 6756-61 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50392216
PNG
(CHEMBL2153191 | US8673938, 7)
Show SMILES CCCSc1nc(ccc1C(=O)NC1CCCCC1)N1CCC[C@@H](CC(O)=O)C1 |r|
Show InChI InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of 11betaHSD1 in human adipocytes assessed as cortisone to cortisol conversion by scintillation counting method


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448699
PNG
(CHEMBL3127863)
Show SMILES COCCOc1nc(C2CC2)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:23.26,wD:16.17,TLB:15:16:20:22.23.25,26:23:16.17.18:20,THB:26:17:20:22.23.25,25:23:16:18.19.20,25:19:16:22.26.23,24:23:16:18.19.20,24:23:16.17.18:20,(21.81,-7.27,;23.26,-7.77,;24.42,-6.76,;25.88,-7.26,;27.04,-6.24,;28.5,-6.74,;28.95,-8.22,;30.49,-8.24,;31.38,-9.49,;31.52,-11.03,;32.78,-10.14,;30.99,-6.78,;29.76,-5.86,;32.32,-6.01,;32.31,-4.47,;33.66,-6.77,;34.99,-6,;36.49,-5.61,;36.51,-4.02,;37.57,-2.8,;36.22,-3.26,;36.2,-4.75,;37.52,-5.26,;38.93,-4.94,;40.47,-4.9,;38.96,-3.41,;37.89,-6.2,)|
Show InChI InChI=1S/C20H28N2O4S/c1-25-4-5-26-19-22-16(12-2-3-12)17(27-19)18(23)21-15-13-6-11-7-14(15)10-20(24,8-11)9-13/h11-15,24H,2-10H2,1H3,(H,21,23)/t11?,13?,14?,15-,20-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50399353
PNG
(CHEMBL2177615)
Show SMILES CCCSc1c(cnn1-c1ccc(cc1)C(O)=O)C(=O)NC1C2CC3CC(C2)CC1C3 |TLB:30:29:27:23.24.25,20:21:23.30.24:28.26.27,THB:30:24:21.29.28:27,20:21:27:23.24.25,25:24:21:28.26.27,25:26:21:23.30.24,(42.49,-16.8,;40.96,-16.96,;40.05,-15.71,;40.68,-14.31,;39.78,-13.06,;40.26,-11.6,;39.01,-10.69,;37.76,-11.6,;38.24,-13.06,;37.33,-14.3,;35.8,-14.13,;34.89,-15.38,;35.51,-16.79,;37.05,-16.94,;37.95,-15.7,;34.61,-18.03,;33.08,-17.87,;35.24,-19.44,;41.72,-11.12,;42.04,-9.62,;42.86,-12.15,;44.33,-11.68,;45.53,-10.4,;46.85,-10.89,;48.25,-10.55,;48.26,-9.02,;46.86,-8.44,;45.52,-8.92,;45.83,-9.67,;45.83,-11.26,;47.24,-11.82,)|
Show InChI InChI=1S/C24H29N3O3S/c1-2-7-31-23-20(13-25-27(23)19-5-3-16(4-6-19)24(29)30)22(28)26-21-17-9-14-8-15(11-17)12-18(21)10-14/h3-6,13-15,17-18,21H,2,7-12H2,1H3,(H,26,28)(H,29,30)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50394013
PNG
(CHEMBL2158466)
Show SMILES CCCSc1nc(NC)ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:15.15,wD:22.24,TLB:19:20:25:17.18.24,19:18:15.20.21:25,23:22:15:17.19.18,THB:14:15:25:17.18.24,24:18:15:21.22.25,24:22:15:17.19.18,(1.31,-29.92,;-.02,-30.69,;-1.35,-29.92,;-1.36,-28.38,;-2.69,-27.61,;-4.03,-28.39,;-5.36,-27.62,;-6.7,-28.38,;-8.03,-27.61,;-5.36,-26.07,;-4.03,-25.3,;-2.7,-26.06,;-1.37,-25.29,;-1.37,-23.75,;-.03,-26.05,;1.3,-25.28,;2.47,-23.97,;3.81,-24.44,;5.19,-24.06,;4.2,-25.36,;2.79,-24.82,;2.75,-23.23,;3.77,-21.98,;3.76,-20.44,;5.18,-22.54,;2.43,-22.49,)|
Show InChI InChI=1S/C20H29N3O2S/c1-3-6-26-19-15(4-5-16(21-2)22-19)18(24)23-17-13-7-12-8-14(17)11-20(25,9-12)10-13/h4-5,12-14,17,25H,3,6-11H2,1-2H3,(H,21,22)(H,23,24)/t12?,13?,14?,17-,20-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11betaHSD1 by HTRF assay


Bioorg Med Chem Lett 22: 6756-61 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448715
PNG
(CHEMBL3127874)
Show SMILES Cc1nc([C@H]2CCCO2)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:21.24,wD:14.15,4.3,TLB:13:14:18:20.21.23,24:21:14.15.16:18,THB:24:15:18:20.21.23,23:21:14:16.17.18,23:17:14:20.24.21,22:21:14:16.17.18,22:21:14.15.16:18,(21.14,-50.48,;22.6,-50.98,;23.05,-52.45,;24.59,-52.47,;25.49,-53.73,;24.99,-55.19,;26.22,-56.11,;27.48,-55.22,;27.03,-53.75,;25.09,-51.02,;23.86,-50.09,;26.42,-50.24,;26.42,-48.7,;27.76,-51,;29.09,-50.23,;30.59,-49.84,;30.61,-48.25,;31.68,-47.04,;30.32,-47.49,;30.3,-48.98,;31.62,-49.49,;33.03,-49.17,;34.57,-49.14,;33.07,-47.64,;31.99,-50.43,)|
Show InChI InChI=1S/C19H26N2O3S/c1-10-20-16(14-3-2-4-24-14)17(25-10)18(22)21-15-12-5-11-6-13(15)9-19(23,7-11)8-12/h11-15,23H,2-9H2,1H3,(H,21,22)/t11?,12?,13?,14-,15-,19-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50394016
PNG
(CHEMBL2158469)
Show SMILES CCCSc1nc(ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N(C)C |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(23.18,-44.42,;21.85,-45.2,;20.52,-44.43,;20.51,-42.89,;19.18,-42.12,;17.84,-42.89,;16.51,-42.12,;16.51,-40.58,;17.84,-39.81,;19.17,-40.57,;20.5,-39.79,;20.5,-38.25,;21.84,-40.56,;23.17,-39.79,;24.34,-38.48,;25.68,-38.94,;27.07,-38.57,;26.08,-39.87,;24.66,-39.33,;24.62,-37.74,;25.64,-36.49,;25.63,-34.95,;27.05,-37.04,;24.3,-36.99,;15.17,-42.89,;13.84,-42.12,;15.17,-44.43,)|
Show InChI InChI=1S/C20H30N4O2S/c1-4-5-27-18-15(11-21-19(23-18)24(2)3)17(25)22-16-13-6-12-7-14(16)10-20(26,8-12)9-13/h11-14,16,26H,4-10H2,1-3H3,(H,22,25)/t12?,13?,14?,16-,20-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11betaHSD1 by HTRF assay


Bioorg Med Chem Lett 22: 6756-61 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50394014
PNG
(CHEMBL2158467)
Show SMILES CCCSc1nc(NC)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:15.15,wD:22.24,TLB:19:20:25:17.18.24,19:18:15.20.21:25,23:22:15:17.19.18,THB:14:15:25:17.18.24,24:18:15:21.22.25,24:22:15:17.19.18,(21.02,-29.8,;19.69,-30.57,;18.35,-29.81,;18.35,-28.27,;17.02,-27.5,;15.68,-28.27,;14.35,-27.5,;13.01,-28.27,;11.68,-27.5,;14.35,-25.95,;15.68,-25.18,;17.01,-25.95,;18.34,-25.17,;18.34,-23.63,;19.68,-25.94,;21.01,-25.16,;22.18,-23.86,;23.51,-24.32,;24.9,-23.95,;23.91,-25.24,;22.5,-24.71,;22.46,-23.12,;23.48,-21.87,;23.47,-20.32,;24.88,-22.42,;22.14,-22.37,)|
Show InChI InChI=1S/C19H28N4O2S/c1-3-4-26-17-14(10-21-18(20-2)23-17)16(24)22-15-12-5-11-6-13(15)9-19(25,7-11)8-12/h10-13,15,25H,3-9H2,1-2H3,(H,22,24)(H,20,21,23)/t11?,12?,13?,15-,19-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11betaHSD1 by HTRF assay


Bioorg Med Chem Lett 22: 6756-61 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50399348
PNG
(CHEMBL2177620)
Show SMILES CCSc1c(cnn1-c1ccc(cc1)C(O)=O)C(=O)NC1C2CC3CC(C2)CC1C3 |TLB:19:20:22.29.23:27.25.26,29:28:26:22.23.24,THB:19:20:26:22.23.24,29:23:20.28.27:26,24:23:20:27.25.26,24:25:20:22.29.23,(-1.15,-44.09,;-2.05,-42.84,;-1.42,-41.44,;-2.34,-40.19,;-1.85,-38.73,;-3.11,-37.83,;-4.34,-38.73,;-3.88,-40.19,;-4.77,-41.44,;-6.3,-41.27,;-7.22,-42.51,;-6.58,-43.92,;-5.04,-44.07,;-4.15,-42.83,;-7.49,-45.16,;-9.03,-45,;-6.86,-46.57,;-.38,-38.26,;-.07,-36.76,;.76,-39.29,;2.22,-38.82,;3.42,-37.54,;4.75,-38.03,;6.14,-37.69,;6.15,-36.16,;4.76,-35.58,;3.41,-36.06,;3.72,-36.81,;3.72,-38.4,;5.13,-38.96,)|
Show InChI InChI=1S/C23H27N3O3S/c1-2-30-22-19(12-24-26(22)18-5-3-15(4-6-18)23(28)29)21(27)25-20-16-8-13-7-14(10-16)11-17(20)9-13/h3-6,12-14,16-17,20H,2,7-11H2,1H3,(H,25,27)(H,28,29)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50394017
PNG
(CHEMBL2158470)
Show SMILES CCCSc1nc(ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCOCC1 |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(2.84,-3.33,;1.5,-4.1,;.17,-3.33,;.17,-1.79,;-1.17,-1.02,;-2.5,-1.79,;-3.84,-1.02,;-3.84,.52,;-2.51,1.29,;-1.17,.53,;.16,1.3,;.15,2.84,;1.49,.54,;2.82,1.31,;3.99,2.62,;5.33,2.15,;6.72,2.53,;5.73,1.23,;4.31,1.77,;4.28,3.36,;5.29,4.61,;5.28,6.15,;6.7,4.06,;3.96,4.1,;-5.17,-1.8,;-6.5,-1.02,;-7.83,-1.78,;-7.84,-3.32,;-6.51,-4.1,;-5.17,-3.33,)|
Show InChI InChI=1S/C23H33N3O3S/c1-2-9-30-22-18(3-4-19(24-22)26-5-7-29-8-6-26)21(27)25-20-16-10-15-11-17(20)14-23(28,12-15)13-16/h3-4,15-17,20,28H,2,5-14H2,1H3,(H,25,27)/t15?,16?,17?,20-,23-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11betaHSD1 by HTRF assay


Bioorg Med Chem Lett 22: 6756-61 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448703
PNG
(CHEMBL3127859)
Show SMILES COc1nc(C2CC2)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:20.23,wD:13.14,TLB:12:13:17:19.20.22,23:20:13.14.15:17,THB:23:14:17:19.20.22,22:20:13:15.16.17,22:16:13:19.23.20,21:20:13:15.16.17,21:20:13.14.15:17,(1.49,-54,;2.65,-52.98,;4.11,-53.48,;4.56,-54.96,;6.1,-54.98,;6.99,-56.23,;7.13,-57.77,;8.39,-56.88,;6.6,-53.52,;5.37,-52.6,;7.93,-52.75,;7.92,-51.21,;9.26,-53.51,;10.6,-52.74,;12.1,-52.35,;12.12,-50.76,;13.18,-49.54,;11.83,-50,;11.81,-51.49,;13.13,-52,;14.53,-51.68,;16.07,-51.64,;14.57,-50.15,;13.5,-52.94,)|
Show InChI InChI=1S/C18H24N2O3S/c1-23-17-20-14(10-2-3-10)15(24-17)16(21)19-13-11-4-9-5-12(13)8-18(22,6-9)7-11/h9-13,22H,2-8H2,1H3,(H,19,21)/t9?,11?,12?,13-,18-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448692
PNG
(CHEMBL3127884)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(n1)[C@H]1CCCO1 |r,wU:5.5,1.0,wD:28.32,TLB:25:22:15.16.17:19,14:15:19:21.22.24,THB:25:16:19:21.22.24,23:22:15:17.18.19,23:22:15.16.17:19,24:22:15:17.18.19,24:18:15:21.25.22,(47.07,-8.34,;48.4,-9.12,;49.73,-8.35,;51.05,-9.13,;51.06,-10.67,;49.72,-11.43,;49.71,-12.97,;48.39,-10.66,;52.39,-8.37,;52.39,-6.82,;53.72,-6.05,;55.05,-6.81,;56.38,-6.04,;56.38,-4.5,;57.72,-6.8,;59.05,-6.03,;60.55,-5.64,;60.57,-4.05,;61.64,-2.84,;60.28,-3.29,;60.26,-4.78,;61.58,-5.29,;62.99,-4.97,;64.53,-4.93,;63.03,-3.44,;61.95,-6.23,;55.06,-8.37,;53.72,-9.14,;56.33,-9.23,;56.37,-10.77,;57.85,-11.21,;58.72,-9.94,;57.78,-8.72,)|
Show InChI InChI=1S/C25H36N4O4/c1-14-12-29(13-15(2)33-14)24-26-11-19(22(28-24)20-4-3-5-32-20)23(30)27-21-17-6-16-7-18(21)10-25(31,8-16)9-17/h11,14-18,20-21,31H,3-10,12-13H2,1-2H3,(H,27,30)/t14-,15+,16?,17?,18?,20-,21?,25?/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50448732
PNG
(CHEMBL3127867)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(OC4CCOCC4)nc1C1CC1)C(C3)C2 |r,wU:1.0,wD:7.8,TLB:8:7:27:28.1.2,6:1:7.5.4:27,THB:6:5:27:28.1.2,2:1:7:4.3.27,2:3:7:28.6.1,0:1:7:4.3.27,0:1:7.5.4:27,(59.78,-17.54,;58.24,-17.57,;58.28,-16.04,;56.89,-15.44,;55.82,-16.65,;55.8,-18.24,;57.2,-18.83,;54.3,-18.63,;52.97,-19.41,;51.63,-18.64,;51.63,-17.1,;50.3,-19.42,;49.07,-18.49,;47.81,-19.38,;46.35,-18.88,;45.03,-19.66,;43.7,-18.9,;42.37,-19.68,;42.38,-21.22,;43.72,-21.98,;45.06,-21.2,;48.26,-20.85,;49.8,-20.87,;50.7,-22.13,;50.83,-23.66,;52.09,-22.78,;55.52,-17.38,;55.53,-15.89,;56.83,-17.89,)|
Show InChI InChI=1S/C22H30N2O4S/c25-20(23-17-14-7-12-8-15(17)11-22(26,9-12)10-14)19-18(13-1-2-13)24-21(29-19)28-16-3-5-27-6-4-16/h12-17,26H,1-11H2,(H,23,25)/t12?,14?,15?,17-,22-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF...


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50399346
PNG
(CHEMBL2180883)
Show SMILES OC(=O)c1ccc(cc1)-n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1SC1CCCC1 |TLB:15:16:18.25.19:23.21.22,25:24:22:18.19.20,THB:15:16:22:18.19.20,25:19:16.24.23:22,20:19:16:23.21.22,20:21:16:18.25.19,(27.7,-42.8,;29.23,-42.96,;29.85,-44.37,;30.13,-41.71,;29.51,-40.3,;30.41,-39.06,;31.95,-39.23,;32.57,-40.63,;31.67,-41.87,;32.85,-37.99,;32.38,-36.52,;33.62,-35.61,;34.87,-36.52,;36.34,-36.05,;36.66,-34.54,;37.48,-37.08,;38.95,-36.61,;40.14,-35.33,;41.47,-35.82,;42.87,-35.47,;42.88,-33.95,;41.48,-33.37,;40.13,-33.85,;40.44,-34.6,;40.45,-36.19,;41.85,-36.75,;34.39,-37.99,;35.3,-39.23,;34.67,-40.64,;33.17,-40.96,;33,-42.49,;34.41,-43.12,;35.44,-41.97,)|
Show InChI InChI=1S/C26H31N3O3S/c30-24(28-23-18-10-15-9-16(12-18)13-19(23)11-15)22-14-27-29(25(22)33-21-3-1-2-4-21)20-7-5-17(6-8-20)26(31)32/h5-8,14-16,18-19,21,23H,1-4,9-13H2,(H,28,30)(H,31,32)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50399351
PNG
(CHEMBL2177617)
Show SMILES CCCSc1c(cnn1-c1ccc(cc1)C(O)=O)C(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)OC |r,wU:21.22,wD:28.35,TLB:20:21:30.27.28:25.24.23,20:21:23:30.28.29,31:28:21.26.25:23,THB:27:26:23:30.28.29,27:28:21.26.25:23,29:28:21:25.24.23,29:24:21:30.27.28,31:28:21:25.24.23,(6.35,-29.86,;4.82,-30.02,;3.92,-28.78,;4.54,-27.37,;3.64,-26.12,;4.12,-24.66,;2.87,-23.75,;1.63,-24.66,;2.1,-26.12,;1.19,-27.37,;-.35,-27.2,;-1.26,-28.44,;-.62,-29.85,;.92,-30.01,;1.82,-28.76,;-1.54,-31.1,;-3.07,-30.94,;-.9,-32.51,;5.58,-24.19,;5.91,-22.68,;6.73,-25.22,;8.19,-24.75,;9.39,-23.47,;9.38,-21.98,;10.73,-21.51,;9.69,-22.73,;9.69,-24.32,;11.1,-24.89,;12.11,-23.61,;12.12,-22.08,;10.72,-23.96,;13.65,-23.55,;14.47,-24.85,)|
Show InChI InChI=1S/C25H31N3O4S/c1-3-8-33-23-20(14-26-28(23)19-6-4-16(5-7-19)24(30)31)22(29)27-21-17-9-15-10-18(21)13-25(11-15,12-17)32-2/h4-7,14-15,17-18,21H,3,8-13H2,1-2H3,(H,27,29)(H,30,31)/t15?,17?,18?,21-,25-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50448731
PNG
(CHEMBL3127868)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(OCC4CC4)nc1C1CC1)C(C3)C2 |r,wU:1.0,wD:7.8,TLB:8:7:25:26.1.2,6:1:7.5.4:25,THB:6:5:25:26.1.2,2:1:7:4.3.25,2:3:7:26.6.1,0:1:7:4.3.25,0:1:7.5.4:25,(19.29,-27.92,;17.75,-27.95,;17.79,-26.42,;16.4,-25.82,;15.34,-27.03,;15.31,-28.62,;16.72,-29.21,;13.81,-29.01,;12.48,-29.79,;11.15,-29.02,;11.14,-27.48,;9.82,-29.8,;8.59,-28.87,;7.33,-29.76,;5.87,-29.26,;4.71,-30.27,;3.25,-29.77,;2.23,-28.61,;1.73,-30.06,;7.78,-31.23,;9.32,-31.26,;10.21,-32.51,;10.34,-34.04,;11.6,-33.16,;15.03,-27.76,;15.04,-26.27,;16.35,-28.27,)|
Show InChI InChI=1S/C21H28N2O3S/c24-19(22-16-14-5-12-6-15(16)9-21(25,7-12)8-14)18-17(13-3-4-13)23-20(27-18)26-10-11-1-2-11/h11-16,25H,1-10H2,(H,22,24)/t12?,14?,15?,16-,21-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF...


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50399336
PNG
(CHEMBL2177608)
Show SMILES CC1(CC1)c1c(cnn1-c1ccc(cc1)C(O)=O)C(=O)NC1C2CC3CC(C2)CC1C3 |TLB:20:21:23.30.24:28.26.27,30:29:27:23.24.25,THB:20:21:27:23.24.25,30:24:21.29.28:27,25:24:21:28.26.27,25:26:21:23.30.24,(10.13,-23.34,;8.59,-23.5,;8.59,-25.04,;7.26,-24.26,;7.69,-22.25,;8.17,-20.79,;6.92,-19.88,;5.68,-20.79,;6.15,-22.25,;5.25,-23.5,;3.71,-23.33,;2.81,-24.57,;3.43,-25.98,;4.97,-26.14,;5.87,-24.89,;2.53,-27.23,;.99,-27.07,;3.15,-28.63,;9.64,-20.31,;9.96,-18.81,;10.78,-21.35,;12.24,-20.87,;13.44,-19.6,;14.77,-20.09,;16.17,-19.74,;16.18,-18.21,;14.78,-17.63,;13.43,-18.11,;13.74,-18.86,;13.75,-20.45,;15.15,-21.02,)|
Show InChI InChI=1S/C25H29N3O3/c1-25(6-7-25)22-20(13-26-28(22)19-4-2-16(3-5-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h2-5,13-15,17-18,21H,6-12H2,1H3,(H,27,29)(H,30,31)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50394000
PNG
(CHEMBL2158481)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1ccc(nc1C1CC1)N1CCOCC1)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:0:1:7:4.27.3,27:26:6:4.3.2,THB:8:7:6:4.3.2,27:3:7.26.28:6,2:3:7:28.1.6,2:1:7:4.27.3,(5.69,-7.49,;5.71,-9.03,;7.11,-9.59,;7.13,-11.11,;5.74,-11.49,;4.4,-11.02,;4.37,-9.54,;3.23,-12.33,;1.91,-13.1,;.57,-12.34,;.56,-10.8,;-.76,-13.11,;-2.1,-12.35,;-3.42,-13.12,;-3.43,-14.67,;-2.09,-15.44,;-.76,-14.66,;.58,-15.43,;1.35,-16.76,;2.12,-15.43,;-4.76,-15.44,;-6.09,-14.66,;-7.42,-15.42,;-7.43,-16.97,;-6.1,-17.74,;-4.76,-16.98,;4.73,-11.87,;6.14,-12.41,;4.69,-10.28,)|
Show InChI InChI=1S/C23H31N3O3/c27-22(25-20-16-9-14-10-17(20)13-23(28,11-14)12-16)18-3-4-19(24-21(18)15-1-2-15)26-5-7-29-8-6-26/h3-4,14-17,20,28H,1-2,5-13H2,(H,25,27)/t14?,16?,17?,20-,23-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of mouse 11betaHSD1 by HTRF assay


Bioorg Med Chem Lett 22: 6756-61 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50399352
PNG
(CHEMBL2177616)
Show SMILES CCCSc1c(cnn1-c1ccc(cc1)C(O)=O)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:21.22,wD:28.31,TLB:20:21:31.27.28:25.24.23,20:21:23:31.28.30,29:28:21.26.25:23,THB:27:26:23:31.28.30,27:28:21.26.25:23,30:28:21:25.24.23,30:24:21:31.27.28,29:28:21:25.24.23,(58.75,-15.24,;57.22,-15.4,;56.32,-14.15,;56.94,-12.74,;56.04,-11.5,;56.52,-10.03,;55.27,-9.12,;54.03,-10.03,;54.5,-11.5,;53.59,-12.74,;52.06,-12.57,;51.15,-13.81,;51.78,-15.22,;53.32,-15.38,;54.22,-14.14,;50.87,-16.47,;49.34,-16.31,;51.5,-17.88,;57.98,-9.56,;58.31,-8.05,;59.13,-10.59,;60.59,-10.12,;61.79,-8.84,;61.78,-7.36,;63.13,-6.88,;62.09,-8.11,;62.09,-9.7,;63.5,-10.26,;64.51,-8.98,;66.05,-8.92,;64.52,-7.46,;63.12,-9.33,)|
Show InChI InChI=1S/C24H29N3O4S/c1-2-7-32-22-19(13-25-27(22)18-5-3-15(4-6-18)23(29)30)21(28)26-20-16-8-14-9-17(20)12-24(31,10-14)11-16/h3-6,13-14,16-17,20,31H,2,7-12H2,1H3,(H,26,28)(H,29,30)/t14?,16?,17?,20-,24-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448732
PNG
(CHEMBL3127867)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(OC4CCOCC4)nc1C1CC1)C(C3)C2 |r,wU:1.0,wD:7.8,TLB:8:7:27:28.1.2,6:1:7.5.4:27,THB:6:5:27:28.1.2,2:1:7:4.3.27,2:3:7:28.6.1,0:1:7:4.3.27,0:1:7.5.4:27,(59.78,-17.54,;58.24,-17.57,;58.28,-16.04,;56.89,-15.44,;55.82,-16.65,;55.8,-18.24,;57.2,-18.83,;54.3,-18.63,;52.97,-19.41,;51.63,-18.64,;51.63,-17.1,;50.3,-19.42,;49.07,-18.49,;47.81,-19.38,;46.35,-18.88,;45.03,-19.66,;43.7,-18.9,;42.37,-19.68,;42.38,-21.22,;43.72,-21.98,;45.06,-21.2,;48.26,-20.85,;49.8,-20.87,;50.7,-22.13,;50.83,-23.66,;52.09,-22.78,;55.52,-17.38,;55.53,-15.89,;56.83,-17.89,)|
Show InChI InChI=1S/C22H30N2O4S/c25-20(23-17-14-7-12-8-15(17)11-22(26,9-12)10-14)19-18(13-1-2-13)24-21(29-19)28-16-3-5-27-6-4-16/h12-17,26H,1-11H2,(H,23,25)/t12?,14?,15?,17-,22-
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n/an/a 6.90n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50392216
PNG
(CHEMBL2153191 | US8673938, 7)
Show SMILES CCCSc1nc(ccc1C(=O)NC1CCCCC1)N1CCC[C@@H](CC(O)=O)C1 |r|
Show InChI InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50392222
PNG
(CHEMBL2153178)
Show SMILES CCCSc1ncccc1C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2 |r,TLB:23:20:14.13.15:17,21:20:14.13.15:17|
Show InChI InChI=1S/C19H26N2O2S/c1-2-6-24-18-15(4-3-5-20-18)17(22)21-16-13-7-12-8-14(16)11-19(23,9-12)10-13/h3-5,12-14,16,23H,2,6-11H2,1H3,(H,21,22)/t12?,13-,14+,16-,19-
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins ...


J Med Chem 55: 5951-64 (2012)


Article DOI: 10.1021/jm300592r
BindingDB Entry DOI: 10.7270/Q24F1RTK
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50394011
PNG
(CHEMBL2158464)
Show SMILES CCCSc1nc(C)ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:14.14,wD:21.23,TLB:18:19:24:16.17.23,18:17:14.19.20:24,22:21:14:16.18.17,THB:13:14:24:16.17.23,23:17:14:20.21.24,23:21:14:16.18.17,(1.43,-17.15,;.1,-17.92,;-1.24,-17.15,;-1.24,-15.61,;-2.58,-14.84,;-3.91,-15.62,;-5.25,-14.84,;-6.58,-15.61,;-5.24,-13.3,;-3.92,-12.53,;-2.58,-13.29,;-1.25,-12.52,;-1.26,-10.98,;.09,-13.28,;1.41,-12.51,;2.58,-11.2,;3.92,-11.67,;5.31,-11.29,;4.32,-12.59,;2.91,-12.05,;2.87,-10.46,;3.89,-9.21,;3.87,-7.67,;5.29,-9.77,;2.55,-9.72,)|
Show InChI InChI=1S/C20H28N2O2S/c1-3-6-25-19-16(5-4-12(2)21-19)18(23)22-17-14-7-13-8-15(17)11-20(24,9-13)10-14/h4-5,13-15,17,24H,3,6-11H2,1-2H3,(H,22,23)/t13?,14?,15?,17-,20-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11betaHSD1 by HTRF assay


Bioorg Med Chem Lett 22: 6756-61 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50392216
PNG
(CHEMBL2153191 | US8673938, 7)
Show SMILES CCCSc1nc(ccc1C(=O)NC1CCCCC1)N1CCC[C@@H](CC(O)=O)C1 |r|
Show InChI InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins ...


J Med Chem 55: 5951-64 (2012)


Article DOI: 10.1021/jm300592r
BindingDB Entry DOI: 10.7270/Q24F1RTK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448693
PNG
(CHEMBL3127857)
Show SMILES OC12CC3CC(C1)C(NC(=O)c1sc(OC4CC(C4)C#N)nc1[C@H]1CCCO1)C(C3)C2 |r,wD:23.25,TLB:8:7:29:30.1.2,6:1:7.5.4:29,THB:6:5:29:30.1.2,2:1:7:4.3.29,2:3:7:30.6.1,0:1:7:4.3.29,0:1:7.5.4:29,(20.14,-39,;18.6,-39.04,;18.64,-37.51,;17.25,-36.9,;16.19,-38.12,;16.16,-39.71,;17.56,-40.3,;14.66,-40.1,;13.33,-40.87,;12,-40.11,;11.99,-38.57,;10.66,-40.88,;9.43,-39.96,;8.17,-40.84,;6.72,-40.34,;5.61,-41.41,;4.08,-41.4,;4.06,-42.94,;5.6,-42.96,;2.95,-44.01,;1.85,-45.09,;8.63,-42.31,;10.17,-42.34,;11.05,-43.6,;10.56,-45.05,;11.79,-45.98,;13.05,-45.09,;12.6,-43.62,;15.88,-38.85,;15.89,-37.35,;17.19,-39.36,)|
Show InChI InChI=1S/C23H29N3O4S/c24-11-13-6-16(7-13)30-22-26-19(17-2-1-3-29-17)20(31-22)21(27)25-18-14-4-12-5-15(18)10-23(28,8-12)9-14/h12-18,28H,1-10H2,(H,25,27)/t12?,13?,14?,15?,16?,17-,18?,23?/m1/s1
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n/an/a 7.20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF...


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448706
PNG
(CHEMBL3127854)
Show SMILES COc1nc([C@H]2CCCO2)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:22.25,wD:15.16,5.4,TLB:14:15:19:21.22.24,25:22:15.16.17:19,THB:25:16:19:21.22.24,24:22:15:17.18.19,24:18:15:21.25.22,23:22:15:17.18.19,23:22:15.16.17:19,(.87,-30.81,;2.03,-29.8,;3.48,-30.3,;3.94,-31.77,;5.48,-31.79,;6.36,-33.05,;5.87,-34.5,;7.1,-35.43,;8.36,-34.54,;7.91,-33.07,;5.97,-30.33,;4.74,-29.41,;7.31,-29.56,;7.3,-28.02,;8.64,-30.32,;9.97,-29.55,;11.47,-29.16,;11.5,-27.57,;12.56,-26.36,;11.2,-26.81,;11.19,-28.3,;12.5,-28.81,;13.91,-28.49,;15.45,-28.45,;13.95,-26.96,;12.87,-29.75,)|
Show InChI InChI=1S/C19H26N2O4S/c1-24-18-21-15(13-3-2-4-25-13)16(26-18)17(22)20-14-11-5-10-6-12(14)9-19(23,7-10)8-11/h10-14,23H,2-9H2,1H3,(H,20,22)/t10?,11?,12?,13-,14-,19-/m1/s1
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n/an/a 7.20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF...


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448696
PNG
(CHEMBL3127869)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(OCC4(CC4)C#N)nc1C1CC1)C(C3)C2 |r,wU:1.0,wD:7.8,TLB:8:7:27:28.1.2,6:1:7.5.4:27,THB:6:5:27:28.1.2,2:1:7:4.3.27,2:3:7:28.6.1,0:1:7:4.3.27,0:1:7.5.4:27,(19.83,-18.54,;18.29,-18.57,;18.33,-17.04,;16.94,-16.44,;15.88,-17.65,;15.85,-19.24,;17.26,-19.83,;14.35,-19.63,;13.02,-20.41,;11.69,-19.64,;11.68,-18.1,;10.36,-20.42,;9.12,-19.49,;7.86,-20.38,;6.41,-19.88,;5.25,-20.89,;3.79,-20.39,;4.29,-18.93,;2.78,-19.23,;2.63,-21.4,;1.47,-22.41,;8.32,-21.85,;9.86,-21.88,;10.75,-23.13,;10.88,-24.66,;12.14,-23.78,;15.57,-18.38,;15.58,-16.89,;16.89,-18.89,)|
Show InChI InChI=1S/C22H27N3O3S/c23-10-21(3-4-21)11-28-20-25-17(13-1-2-13)18(29-20)19(26)24-16-14-5-12-6-15(16)9-22(27,7-12)8-14/h12-16,27H,1-9,11H2,(H,24,26)/t12?,14?,15?,16-,22-
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n/an/a 8.10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448723
PNG
(CHEMBL3127891)
Show SMILES Cc1nc(OCC(F)(F)F)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:22.24,wD:15.15,TLB:14:15:19:21.22.24,25:22:15.16.17:19,THB:25:16:19:21.22.24,24:22:15:17.18.19,24:18:15:21.25.22,23:22:15:17.18.19,23:22:15.16.17:19,(36.2,-29.53,;37.66,-30.03,;38.11,-31.5,;39.65,-31.53,;40.53,-32.79,;42.07,-32.65,;42.95,-33.91,;44.49,-33.77,;42.31,-35.31,;44.04,-35,;40.15,-30.07,;38.92,-29.15,;41.48,-29.29,;41.47,-27.75,;42.82,-30.06,;44.15,-29.28,;45.65,-28.9,;45.67,-27.31,;46.73,-26.09,;45.38,-26.54,;45.36,-28.03,;46.68,-28.55,;48.09,-28.22,;49.62,-28.19,;48.12,-26.69,;47.05,-29.48,)|
Show InChI InChI=1S/C17H21F3N2O3S/c1-8-21-15(25-7-17(18,19)20)13(26-8)14(23)22-12-10-2-9-3-11(12)6-16(24,4-9)5-10/h9-12,24H,2-7H2,1H3,(H,22,23)/t9?,10?,11?,12-,16-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50448734
PNG
(CHEMBL3127865)
Show SMILES COC[C@H](C)Oc1nc(C2CC2)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:24.27,3.3,wD:17.18,TLB:16:17:21:23.24.26,27:24:17.18.19:21,THB:27:18:21:23.24.26,26:24:17:19.20.21,26:20:17:23.27.24,25:24:17:19.20.21,25:24:17.18.19:21,(1.68,-19.21,;3.13,-19.71,;4.29,-18.7,;5.75,-19.2,;6.05,-20.71,;6.91,-18.18,;8.37,-18.68,;8.82,-20.16,;10.36,-20.18,;11.25,-21.43,;11.39,-22.97,;12.65,-22.08,;10.86,-18.72,;9.63,-17.8,;12.19,-17.95,;12.18,-16.41,;13.53,-18.71,;14.86,-17.94,;16.36,-17.55,;16.38,-15.96,;17.44,-14.74,;16.09,-15.2,;16.07,-16.69,;17.39,-17.2,;18.8,-16.88,;20.34,-16.84,;18.84,-15.35,;17.76,-18.14,)|
Show InChI InChI=1S/C21H30N2O4S/c1-11(10-26-2)27-20-23-17(13-3-4-13)18(28-20)19(24)22-16-14-5-12-6-15(16)9-21(25,7-12)8-14/h11-16,25H,3-10H2,1-2H3,(H,22,24)/t11-,12?,14?,15?,16-,21-/m0/s1
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n/an/a 8.80n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF...


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50448704
PNG
(CHEMBL3127856)
Show SMILES COC[C@H](C)Oc1nc([C@H]2CCCO2)c(s1)C(=O)NC1C2CC3CC1CC(O)(C3)C2 |r,wU:3.3,wD:9.8,TLB:18:19:23:25.26.28,29:26:19.20.21:23,THB:29:20:23:25.26.28,28:26:19:21.22.23,28:22:19:25.29.26,27:26:19:21.22.23,27:26:19.20.21:23,(31.36,-30.47,;32.82,-30.97,;33.98,-29.96,;35.44,-30.46,;35.73,-31.97,;36.6,-29.45,;38.06,-29.95,;38.51,-31.42,;40.05,-31.44,;40.93,-32.7,;40.44,-34.15,;41.67,-35.08,;42.93,-34.19,;42.48,-32.72,;40.55,-29.98,;39.32,-29.06,;41.88,-29.21,;41.87,-27.67,;43.21,-29.97,;44.54,-29.2,;46.04,-28.81,;46.07,-27.22,;47.13,-26.01,;45.78,-26.46,;45.76,-27.95,;47.08,-28.46,;48.48,-28.14,;50.02,-28.1,;48.52,-26.61,;47.45,-29.4,)|
Show InChI InChI=1S/C22H32N2O5S/c1-12(11-27-2)29-21-24-18(16-4-3-5-28-16)19(30-21)20(25)23-17-14-6-13-7-15(17)10-22(26,8-13)9-14/h12-17,26H,3-11H2,1-2H3,(H,23,25)/t12-,13?,14?,15?,16+,17?,22?/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF...


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50399335
PNG
(CHEMBL2177609)
Show SMILES CC(C)(C)c1c(cnn1-c1ccc(cc1)C(O)=O)C(=O)NC1C2CC3CC(C2)CC1C3 |TLB:20:21:23.30.24:28.26.27,30:29:27:23.24.25,THB:20:21:27:23.24.25,30:24:21.29.28:27,25:24:21:28.26.27,25:26:21:23.30.24,(26.01,-25.71,;26.64,-24.31,;28.17,-24.15,;27.4,-25.64,;25.74,-23.06,;26.22,-21.6,;24.97,-20.69,;23.72,-21.6,;24.2,-23.06,;23.29,-24.31,;21.76,-24.13,;20.85,-25.38,;21.48,-26.79,;23.02,-26.95,;23.91,-25.7,;20.57,-28.04,;19.04,-27.88,;21.2,-29.44,;27.68,-21.12,;28,-19.62,;28.82,-22.16,;30.29,-21.68,;31.49,-20.41,;32.81,-20.9,;34.21,-20.55,;34.22,-19.02,;32.82,-18.44,;31.48,-18.92,;31.79,-19.67,;31.79,-21.26,;33.2,-21.83,)|
Show InChI InChI=1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50394010
PNG
(CHEMBL2158007)
Show SMILES CCCSc1ncncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(16.53,-3.98,;15.2,-4.75,;13.87,-3.98,;13.86,-2.44,;12.53,-1.68,;11.19,-2.45,;9.86,-1.68,;9.86,-.13,;11.19,.64,;12.52,-.13,;13.85,.65,;13.85,2.19,;15.19,-.12,;16.52,.66,;17.69,1.97,;19.03,1.5,;20.42,1.87,;19.43,.58,;18.01,1.12,;17.97,2.71,;18.99,3.95,;18.98,5.5,;20.4,3.4,;17.65,3.45,)|
Show InChI InChI=1S/C18H25N3O2S/c1-2-3-24-17-14(9-19-10-20-17)16(22)21-15-12-4-11-5-13(15)8-18(23,6-11)7-12/h9-13,15,23H,2-8H2,1H3,(H,21,22)/t11?,12?,13?,15-,18-
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11betaHSD1 by HTRF assay


Bioorg Med Chem Lett 22: 6756-61 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448698
PNG
(CHEMBL3127864)
Show SMILES COC[C@@H](C)Oc1nc(C2CC2)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:24.27,wD:17.18,3.3,TLB:16:17:21:23.24.26,27:24:17.18.19:21,THB:27:18:21:23.24.26,26:24:17:19.20.21,26:20:17:23.27.24,25:24:17:19.20.21,25:24:17.18.19:21,(42.84,-7.77,;44.29,-8.27,;45.45,-7.25,;46.91,-7.75,;47.21,-9.27,;48.07,-6.74,;49.53,-7.24,;49.98,-8.71,;51.52,-8.74,;52.41,-9.99,;52.55,-11.53,;53.81,-10.64,;52.02,-7.28,;50.79,-6.36,;53.35,-6.51,;53.34,-4.97,;54.69,-7.27,;56.02,-6.5,;57.52,-6.11,;57.54,-4.52,;58.6,-3.3,;57.25,-3.75,;57.23,-5.25,;58.55,-5.76,;59.96,-5.44,;61.5,-5.4,;60,-3.91,;58.92,-6.7,)|
Show InChI InChI=1S/C21H30N2O4S/c1-11(10-26-2)27-20-23-17(13-3-4-13)18(28-20)19(24)22-16-14-5-12-6-15(16)9-21(25,7-12)8-14/h11-16,25H,3-10H2,1-2H3,(H,22,24)/t11-,12?,14?,15?,16-,21-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50399338
PNG
(CHEMBL2177606)
Show SMILES OC(=O)c1ccc(cc1)-n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1C1CCCC1 |TLB:15:16:18.25.19:23.21.22,25:24:22:18.19.20,THB:15:16:22:18.19.20,25:19:16.24.23:22,20:19:16:23.21.22,20:21:16:18.25.19,(33.58,-8.41,;35.11,-8.57,;35.73,-9.98,;36.01,-7.32,;35.39,-5.91,;36.3,-4.67,;37.83,-4.84,;38.45,-6.23,;37.55,-7.48,;38.73,-3.59,;38.26,-2.13,;39.5,-1.22,;40.75,-2.13,;42.22,-1.66,;42.54,-.15,;43.36,-2.69,;44.83,-2.21,;46.02,-.94,;47.35,-1.43,;48.75,-1.08,;48.76,.46,;47.36,1.03,;46.02,.56,;46.32,-.2,;46.33,-1.79,;47.73,-2.36,;40.27,-3.59,;41.18,-4.84,;40.7,-6.3,;41.94,-7.21,;43.19,-6.3,;42.71,-4.84,)|
Show InChI InChI=1S/C26H31N3O3/c30-25(28-23-19-10-15-9-16(12-19)13-20(23)11-15)22-14-27-29(24(22)17-3-1-2-4-17)21-7-5-18(6-8-21)26(31)32/h5-8,14-17,19-20,23H,1-4,9-13H2,(H,28,30)(H,31,32)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448702
PNG
(CHEMBL3127860)
Show SMILES CCOc1nc(C2CC2)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:21.24,wD:14.15,TLB:13:14:18:20.21.23,24:21:14.15.16:18,THB:24:15:18:20.21.23,23:21:14:16.17.18,23:17:14:20.24.21,22:21:14:16.17.18,22:21:14.15.16:18,(18.99,-53.98,;20.45,-54.48,;21.61,-53.47,;23.07,-53.97,;23.52,-55.44,;25.06,-55.47,;25.95,-56.72,;26.09,-58.25,;27.35,-57.37,;25.56,-54.01,;24.33,-53.09,;26.89,-53.23,;26.88,-51.69,;28.23,-54,;29.56,-53.22,;31.06,-52.84,;31.08,-51.25,;32.14,-50.03,;30.79,-50.48,;30.77,-51.97,;32.09,-52.49,;33.5,-52.16,;35.04,-52.13,;33.53,-50.63,;32.46,-53.42,)|
Show InChI InChI=1S/C19H26N2O3S/c1-2-24-18-21-15(11-3-4-11)16(25-18)17(22)20-14-12-5-10-6-13(14)9-19(23,7-10)8-12/h10-14,23H,2-9H2,1H3,(H,20,22)/t10?,12?,13?,14-,19-
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n/an/a 9.10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF...


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448731
PNG
(CHEMBL3127868)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(OCC4CC4)nc1C1CC1)C(C3)C2 |r,wU:1.0,wD:7.8,TLB:8:7:25:26.1.2,6:1:7.5.4:25,THB:6:5:25:26.1.2,2:1:7:4.3.25,2:3:7:26.6.1,0:1:7:4.3.25,0:1:7.5.4:25,(19.29,-27.92,;17.75,-27.95,;17.79,-26.42,;16.4,-25.82,;15.34,-27.03,;15.31,-28.62,;16.72,-29.21,;13.81,-29.01,;12.48,-29.79,;11.15,-29.02,;11.14,-27.48,;9.82,-29.8,;8.59,-28.87,;7.33,-29.76,;5.87,-29.26,;4.71,-30.27,;3.25,-29.77,;2.23,-28.61,;1.73,-30.06,;7.78,-31.23,;9.32,-31.26,;10.21,-32.51,;10.34,-34.04,;11.6,-33.16,;15.03,-27.76,;15.04,-26.27,;16.35,-28.27,)|
Show InChI InChI=1S/C21H28N2O3S/c24-19(22-16-14-5-12-6-15(16)9-21(25,7-12)8-14)18-17(13-3-4-13)23-20(27-18)26-10-11-1-2-11/h11-16,25H,1-10H2,(H,22,24)/t12?,14?,15?,16-,21-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF...


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50448705
PNG
(CHEMBL3127855)
Show SMILES COCCOc1nc([C@H]2CCCO2)c(s1)C(=O)NC1C2CC3CC1CC(O)(C3)C2 |r,wD:8.7,TLB:17:18:22:24.25.27,28:25:18.19.20:22,THB:28:19:22:24.25.27,27:25:18:20.21.22,27:21:18:24.28.25,26:25:18:20.21.22,26:25:18.19.20:22,(13.52,-30.59,;14.98,-31.09,;16.14,-30.08,;17.6,-30.58,;18.76,-29.57,;20.21,-30.07,;20.66,-31.54,;22.2,-31.57,;23.09,-32.83,;22.6,-34.28,;23.83,-35.2,;25.09,-34.32,;24.64,-32.85,;22.7,-30.11,;21.47,-29.18,;24.03,-29.33,;24.03,-27.79,;25.37,-30.1,;26.7,-29.32,;28.2,-28.94,;28.22,-27.34,;29.29,-26.13,;27.93,-26.58,;27.92,-28.07,;29.23,-28.58,;30.64,-28.26,;32.18,-28.23,;30.68,-26.73,;29.6,-29.52,)|
Show InChI InChI=1S/C21H30N2O5S/c1-26-5-6-28-20-23-17(15-3-2-4-27-15)18(29-20)19(24)22-16-13-7-12-8-14(16)11-21(25,9-12)10-13/h12-16,25H,2-11H2,1H3,(H,22,24)/t12?,13?,14?,15-,16?,21?/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF...


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448700
PNG
(CHEMBL3127862)
Show SMILES OCCOc1nc(C2CC2)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:22.25,wD:15.16,TLB:14:15:19:21.22.24,25:22:15.16.17:19,THB:25:16:19:21.22.24,24:22:15:17.18.19,24:18:15:21.25.22,23:22:15:17.18.19,23:22:15.16.17:19,(2.26,-7.56,;3.42,-6.55,;4.87,-7.05,;6.03,-6.04,;7.49,-6.54,;7.94,-8.01,;9.48,-8.03,;10.37,-9.28,;10.51,-10.82,;11.77,-9.93,;9.98,-6.57,;8.75,-5.65,;11.31,-5.8,;11.31,-4.26,;12.65,-6.56,;13.98,-5.79,;15.48,-5.4,;15.5,-3.81,;16.57,-2.6,;15.21,-3.05,;15.19,-4.54,;16.51,-5.05,;17.92,-4.73,;19.46,-4.69,;17.96,-3.2,;16.88,-5.99,)|
Show InChI InChI=1S/C19H26N2O4S/c22-3-4-25-18-21-15(11-1-2-11)16(26-18)17(23)20-14-12-5-10-6-13(14)9-19(24,7-10)8-12/h10-14,22,24H,1-9H2,(H,20,23)/t10?,12?,13?,14-,19-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF...


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
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