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Compile Data Set for Download or QSAR

Found 912 hits with Last Name = 'ahmed' and Initial = 's'   
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
Angiotensin II AT1B


(RAT)
BDBM50004154
PNG
(2-Butyl-4-chloro-6-methyl-1-[2'-(1H-tetrazol-5-yl)...)
Show SMILES CCCCC1=NC(Cl)=C(C(C)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)C(O)=O |c:7,t:4|
Show InChI InChI=1S/C24H25ClN6O2/c1-3-4-9-20-26-22(25)21(24(32)33)15(2)31(20)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23-27-29-30-28-23/h5-8,10-13,15H,3-4,9,14H2,1-2H3,(H,32,33)(H,27,28,29,30)
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal corticcal membrane angiotensin II receptor


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50004155
PNG
(2-Butyl-6-chloro-4,4-dimethyl-1-[2'-(1H-tetrazol-5...)
Show SMILES CCCCC1=NC(C)(C)C(C(=O)OCC)=C(Cl)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4,14|
Show InChI InChI=1S/C27H31ClN6O2/c1-5-7-12-22-29-27(3,4)23(26(35)36-6-2)24(28)34(22)17-18-13-15-19(16-14-18)20-10-8-9-11-21(20)25-30-32-33-31-25/h8-11,13-16H,5-7,12,17H2,1-4H3,(H,30,31,32,33)
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1.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal corticcal membrane angiotensin II receptor


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50178978
PNG
(CHEMBL3815112)
Show SMILES COc1ccc(CCN(CCCc2ccccc2F)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32FNO4/c1-31-25-11-9-21(18-27(25)32-2)13-16-30(15-5-7-23-6-3-4-8-24(23)29)17-14-22-10-12-26-28(19-22)34-20-33-26/h3-4,6,8-12,18-19H,5,7,13-17,20H2,1-2H3
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1.70n/an/an/an/an/an/an/an/a



City University Of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50001775
PNG
((ritanserin)6-(2-{4-[Bis-(4-fluoro-phenyl)-methyle...)
Show SMILES [#6]-c1nc2sccn2c(=O)c1-[#6]-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3
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1.80n/an/an/an/an/an/an/an/a



City University Of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human 5-HT2C receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402501
PNG
(CHEMBL2204040)
Show SMILES Cc1cccc(Cc2c([nH]c(=O)[nH]c2=O)[C@@H]2CC[C@@H](CC2)c2ccccc2)c1 |r,wU:15.15,18.22,(55.79,-2.75,;54.45,-3.51,;53.11,-2.73,;51.76,-3.49,;51.76,-5.03,;53.09,-5.81,;53.09,-7.38,;51.76,-8.16,;51.76,-9.71,;50.42,-10.48,;49.09,-9.71,;47.74,-10.51,;49.09,-8.17,;50.44,-7.39,;50.44,-5.85,;53.08,-10.49,;53.08,-12.03,;54.39,-12.8,;55.73,-12.04,;55.73,-10.5,;54.4,-9.72,;57.05,-12.82,;58.38,-12.06,;59.7,-12.83,;59.7,-14.38,;58.36,-15.14,;57.05,-14.36,;54.45,-5.06,)|
Show InChI InChI=1S/C24H26N2O2/c1-16-6-5-7-17(14-16)15-21-22(25-24(28)26-23(21)27)20-12-10-19(11-13-20)18-8-3-2-4-9-18/h2-9,14,19-20H,10-13,15H2,1H3,(H2,25,26,27,28)/t19-,20+
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3n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214244
PNG
(CHEMBL250978 | N-(5-((R)-4-((R)-1-(3,4-dimethoxyph...)
Show SMILES COc1ccc(cc1OC)[C@@H](Cc1ccccc1)NC[C@H](O)CC(=O)c1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C27H32N2O7S/c1-35-26-12-10-19(15-27(26)36-2)22(13-18-7-5-4-6-8-18)28-17-21(30)16-25(32)20-9-11-24(31)23(14-20)29-37(3,33)34/h4-12,14-15,21-22,28-31H,13,16-17H2,1-3H3/t21-,22-/m1/s1
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50178979
PNG
(CHEMBL3813796)
Show SMILES COc1ccc(CCN(CCCc2ccccc2Cl)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32ClNO4/c1-31-25-11-9-21(18-27(25)32-2)13-16-30(15-5-7-23-6-3-4-8-24(23)29)17-14-22-10-12-26-28(19-22)34-20-33-26/h3-4,6,8-12,18-19H,5,7,13-17,20H2,1-2H3
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3.10n/an/an/an/an/an/an/an/a



City University Of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50178980
PNG
(CHEMBL3813726)
Show SMILES COc1ccc(CCN(CCCc2ccccc2Br)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32BrNO4/c1-31-25-11-9-21(18-27(25)32-2)13-16-30(15-5-7-23-6-3-4-8-24(23)29)17-14-22-10-12-26-28(19-22)34-20-33-26/h3-4,6,8-12,18-19H,5,7,13-17,20H2,1-2H3
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3.40n/an/an/an/an/an/an/an/a



City University Of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402502
PNG
(CHEMBL2204038)
Show SMILES O=c1[nH]c([C@H]2CC[C@@H](CC2)c2ccccc2)c(Cc2ccccc2)c(=O)[nH]1 |r,wU:4.3,wD:7.10,(17.05,-11.54,;18.4,-10.75,;19.73,-11.51,;21.07,-10.74,;22.39,-11.52,;23.71,-10.75,;25.04,-11.53,;25.04,-13.07,;23.7,-13.83,;22.39,-13.06,;26.36,-13.85,;27.69,-13.09,;29.01,-13.86,;29.01,-15.41,;27.67,-16.17,;26.36,-15.39,;21.07,-9.19,;22.4,-8.41,;22.4,-6.85,;23.77,-6.09,;23.77,-4.55,;22.42,-3.76,;21.08,-4.52,;21.08,-6.06,;19.75,-8.43,;19.75,-6.89,;18.4,-9.2,)|
Show InChI InChI=1S/C23H24N2O2/c26-22-20(15-16-7-3-1-4-8-16)21(24-23(27)25-22)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H2,24,25,26,27)/t18-,19-
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4n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214246
PNG
(CHEMBL401135 | N-(5-((R)-4-((R)-1-(4-(difluorometh...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)C(=O)C[C@@H](O)CN[C@H](Cc1ccccc1)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C26H28F2N2O6S/c1-37(34,35)30-23-14-19(9-12-24(23)32)25(33)15-20(31)16-29-22(13-17-5-3-2-4-6-17)18-7-10-21(11-8-18)36-26(27)28/h2-12,14,20,22,26,29-32H,13,15-16H2,1H3/t20-,22-/m1/s1
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402494
PNG
(CHEMBL2204047)
Show SMILES Clc1cccc(Cc2c([nH]c(=O)[nH]c2=O)[C@@H]2CC[C@@H](CC2)c2ccccc2)c1Cl |r,wU:15.15,18.22,(47.9,-44.62,;46.57,-45.39,;45.23,-44.61,;43.88,-45.36,;43.88,-46.9,;45.21,-47.69,;45.21,-49.25,;43.88,-50.03,;43.88,-51.59,;42.53,-52.35,;41.2,-51.59,;39.85,-52.38,;41.2,-50.04,;42.55,-49.27,;42.55,-47.73,;45.19,-52.36,;45.19,-53.9,;46.5,-54.67,;47.84,-53.91,;47.84,-52.37,;46.52,-51.59,;49.17,-54.69,;50.5,-53.93,;51.82,-54.7,;51.82,-56.25,;50.48,-57.01,;49.17,-56.23,;46.57,-46.93,;47.9,-47.71,)|
Show InChI InChI=1S/C23H22Cl2N2O2/c24-19-8-4-7-17(20(19)25)13-18-21(26-23(29)27-22(18)28)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-8,15-16H,9-13H2,(H2,26,27,28,29)/t15-,16+
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5n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214234
PNG
(CHEMBL250755 | N-(5-((S)-3-((R)-2-(3-chlorophenyl)...)
Show SMILES COc1ccc(cc1OC)[C@@H](Cc1cccc(Cl)c1)NC[C@@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C26H31ClN2O6S/c1-34-25-10-8-19(15-26(25)35-2)22(13-17-5-4-6-20(27)11-17)28-16-21(30)12-18-7-9-24(31)23(14-18)29-36(3,32)33/h4-11,14-15,21-22,28-31H,12-13,16H2,1-3H3/t21-,22+/m0/s1
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214213
PNG
(CHEMBL399329 | N-(5-((S)-3-((R)-1-(3,4-dimethoxyph...)
Show SMILES COc1ccc(cc1OC)[C@@H](Cc1ccccc1)NC[C@@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C26H32N2O6S/c1-33-25-12-10-20(16-26(25)34-2)22(14-18-7-5-4-6-8-18)27-17-21(29)13-19-9-11-24(30)23(15-19)28-35(3,31)32/h4-12,15-16,21-22,27-30H,13-14,17H2,1-3H3/t21-,22+/m0/s1
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402499
PNG
(CHEMBL2204042)
Show SMILES Clc1ccccc1Cc1c([nH]c(=O)[nH]c1=O)[C@@H]1CC[C@@H](CC1)c1ccccc1 |r,wU:16.17,19.24,(27.25,-29.65,;25.92,-28.87,;25.92,-27.33,;24.58,-26.54,;23.23,-27.3,;23.23,-28.84,;24.56,-29.63,;24.56,-31.19,;23.23,-31.97,;23.23,-33.53,;21.89,-34.29,;20.55,-33.53,;19.2,-34.32,;20.55,-31.98,;21.9,-31.21,;21.9,-29.67,;24.54,-34.3,;24.54,-35.84,;25.85,-36.61,;27.19,-35.85,;27.19,-34.31,;25.87,-33.53,;28.52,-36.63,;29.85,-35.87,;31.17,-36.64,;31.17,-38.19,;29.83,-38.95,;28.52,-38.17,)|
Show InChI InChI=1S/C23H23ClN2O2/c24-20-9-5-4-8-18(20)14-19-21(25-23(28)26-22(19)27)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-9,16-17H,10-14H2,(H2,25,26,27,28)/t16-,17+
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7n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214248
PNG
(CHEMBL437578 | N-(5-((S)-3-((R)-2-(2-chlorophenyl)...)
Show SMILES COc1ccc(cc1OC)[C@@H](Cc1ccccc1Cl)NC[C@@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C26H31ClN2O6S/c1-34-25-11-9-19(15-26(25)35-2)22(14-18-6-4-5-7-21(18)27)28-16-20(30)12-17-8-10-24(31)23(13-17)29-36(3,32)33/h4-11,13,15,20,22,28-31H,12,14,16H2,1-3H3/t20-,22+/m0/s1
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214242
PNG
(CHEMBL447786 | N-(5-((R)-3-((S)-3-(2-chlorophenyl)...)
Show SMILES COc1ccc(cc1OC)[C@H](CCc1ccccc1Cl)NC[C@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C27H33ClN2O6S/c1-35-26-13-10-20(16-27(26)36-2)23(11-9-19-6-4-5-7-22(19)28)29-17-21(31)14-18-8-12-25(32)24(15-18)30-37(3,33)34/h4-8,10,12-13,15-16,21,23,29-32H,9,11,14,17H2,1-3H3/t21-,23+/m1/s1
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214240
PNG
((R)-N-(2-hydroxy-5-(1-hydroxy-2-(2-(4-methoxypheny...)
Show SMILES COc1ccc(cc1)C(C)(C)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C19H26N2O5S/c1-19(2,14-6-8-15(26-3)9-7-14)20-12-18(23)13-5-10-17(22)16(11-13)21-27(4,24)25/h5-11,18,20-23H,12H2,1-4H3/t18-/m0/s1
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402495
PNG
(CHEMBL2204046)
Show SMILES Clc1ccc(Cl)c(Cc2c([nH]c(=O)[nH]c2=O)[C@@H]2CC[C@@H](CC2)c2ccccc2)c1 |r,wU:16.16,19.23,(23.01,-44.53,;24.34,-45.3,;25.69,-44.54,;27.03,-45.33,;27.03,-46.87,;28.36,-47.65,;25.67,-47.63,;25.67,-49.19,;24.34,-49.97,;24.34,-51.52,;23,-52.29,;21.67,-51.53,;20.31,-52.32,;21.67,-49.98,;23.01,-49.21,;23.01,-47.67,;25.66,-52.3,;25.66,-53.84,;26.96,-54.61,;28.3,-53.85,;28.3,-52.31,;26.98,-51.53,;29.63,-54.63,;30.96,-53.87,;32.28,-54.64,;32.28,-56.19,;30.94,-56.95,;29.63,-56.17,;24.34,-46.84,)|
Show InChI InChI=1S/C23H22Cl2N2O2/c24-18-10-11-20(25)17(12-18)13-19-21(26-23(29)27-22(19)28)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-5,10-12,15-16H,6-9,13H2,(H2,26,27,28,29)/t15-,16+
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8n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402498
PNG
(CHEMBL2204043)
Show SMILES FC(F)(F)c1cccc(Cc2c([nH]c(=O)[nH]c2=O)[C@@H]2CC[C@@H](CC2)c2ccccc2)c1 |r,wU:18.18,21.25,(48.13,-27.4,;46.8,-26.63,;46.8,-25.09,;48.12,-25.84,;45.46,-27.39,;44.12,-26.61,;42.77,-27.37,;42.77,-28.91,;44.1,-29.69,;44.1,-31.25,;42.77,-32.04,;42.77,-33.59,;41.43,-34.36,;40.09,-33.59,;38.74,-34.38,;40.09,-32.04,;41.44,-31.27,;41.44,-29.73,;44.08,-34.36,;44.08,-35.9,;45.39,-36.68,;46.73,-35.92,;46.73,-34.38,;45.41,-33.59,;48.06,-36.7,;49.39,-35.93,;50.71,-36.71,;50.71,-38.25,;49.37,-39.01,;48.06,-38.23,;45.46,-28.94,)|
Show InChI InChI=1S/C24H23F3N2O2/c25-24(26,27)19-8-4-5-15(13-19)14-20-21(28-23(31)29-22(20)30)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-8,13,17-18H,9-12,14H2,(H2,28,29,30,31)/t17-,18+
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8n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214237
PNG
(CHEMBL400947 | N-(2-hydroxy-5-((S)-2-hydroxy-3-((R...)
Show SMILES COc1ccc(cc1O)[C@@H](Cc1ccccc1)NC[C@@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C25H30N2O6S/c1-33-25-11-9-19(15-24(25)30)21(13-17-6-4-3-5-7-17)26-16-20(28)12-18-8-10-23(29)22(14-18)27-34(2,31)32/h3-11,14-15,20-21,26-30H,12-13,16H2,1-2H3/t20-,21+/m0/s1
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8n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50216491
PNG
(5-benzyl-6-(4-phenylpiperidin-1-yl)pyrimidine-2,4(...)
Show SMILES O=c1[nH]c(N2CCC(CC2)c2ccccc2)c(Cc2ccccc2)c(=O)[nH]1
Show InChI InChI=1S/C22H23N3O2/c26-21-19(15-16-7-3-1-4-8-16)20(23-22(27)24-21)25-13-11-18(12-14-25)17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H2,23,24,26,27)
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8n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50004164
PNG
(2-Butyl-4-chloro-6-methyl-1-[2'-(1H-tetrazol-5-yl)...)
Show SMILES CCCCC1=NC(Cl)=C(C(C)N1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1)C(=O)OCC |c:7,t:4|
Show InChI InChI=1S/C26H28ClN6O2/c1-4-6-11-22-28-24(27)23(26(34)35-5-2)17(3)33(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-29-31-32-30-25/h7-10,12-15,17H,4-6,11,16H2,1-3H3/q-1
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8.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal corticcal membrane angiotensin II receptor


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402496
PNG
(CHEMBL2204045)
Show SMILES COc1ccccc1Cc1c([nH]c(=O)[nH]c1=O)[C@@H]1CC[C@@H](CC1)c1ccccc1 |r,wU:17.18,20.25,(12.38,-46.43,;11.04,-47.19,;9.72,-46.41,;9.72,-44.86,;8.37,-44.08,;7.03,-44.84,;7.03,-46.38,;8.36,-47.16,;8.36,-48.72,;7.02,-49.51,;7.02,-51.06,;5.68,-51.83,;4.35,-51.06,;3,-51.85,;4.35,-49.51,;5.7,-48.74,;5.7,-47.2,;8.34,-51.83,;8.34,-53.37,;9.65,-54.15,;10.99,-53.39,;10.99,-51.85,;9.67,-51.06,;12.32,-54.17,;13.64,-53.4,;14.97,-54.18,;14.97,-55.72,;13.63,-56.48,;12.32,-55.7,)|
Show InChI InChI=1S/C24H26N2O3/c1-29-21-10-6-5-9-19(21)15-20-22(25-24(28)26-23(20)27)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-10,17-18H,11-15H2,1H3,(H2,25,26,27,28)/t17-,18+
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9n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402479
PNG
(CHEMBL2204062)
Show SMILES CN(C)CCn1c(=O)[nH]c([C@@H]2CC[C@@H](CC2)c2ccccc2)c(Cc2cccc(C)c2)c1=O |r,wU:10.9,13.16,(35.07,-8.79,;36.41,-8.02,;36.41,-6.48,;37.74,-8.79,;39.07,-8.02,;40.41,-8.79,;40.41,-10.34,;39.06,-11.13,;41.74,-11.11,;43.08,-10.34,;44.4,-11.11,;44.4,-12.65,;45.71,-13.42,;47.05,-12.66,;47.05,-11.12,;45.72,-10.34,;48.38,-13.44,;49.7,-12.68,;51.03,-13.45,;51.03,-15,;49.69,-15.76,;48.38,-14.98,;43.08,-8.78,;44.41,-8,;44.41,-6.44,;43.09,-5.65,;43.09,-4.11,;44.43,-3.35,;45.78,-4.14,;47.11,-3.37,;45.78,-5.68,;41.76,-8.02,;41.76,-6.48,)|
Show InChI InChI=1S/C28H35N3O2/c1-20-8-7-9-21(18-20)19-25-26(29-28(33)31(27(25)32)17-16-30(2)3)24-14-12-23(13-15-24)22-10-5-4-6-11-22/h4-11,18,23-24H,12-17,19H2,1-3H3,(H,29,33)/t23-,24+
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9n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214225
PNG
(CHEMBL398557 | N-(5-((S)-3-((S)-1-(3,4-dimethoxyph...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1ccccc1)NC[C@@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C26H32N2O6S/c1-33-25-12-10-20(16-26(25)34-2)22(14-18-7-5-4-6-8-18)27-17-21(29)13-19-9-11-24(30)23(15-19)28-35(3,31)32/h4-12,15-16,21-22,27-30H,13-14,17H2,1-3H3/t21-,22-/m0/s1
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9n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50406795
PNG
(Cozaar | LOSARTAN POTASSIUM)
Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1
Show InChI InChI=1S/C22H22ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3/q-1
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9n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro antagonistic potency against angiotensin II receptor using [125I]- Sar,Ile8-angiotensin II as the radioligand in rat adrenal cortical membra...


J Med Chem 35: 4751-63 (1993)


BindingDB Entry DOI: 10.7270/Q2VH5PFJ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214228
PNG
(CHEMBL400067 | N-(5-((R)-3-((S)-1-(3,4-dimethoxyph...)
Show SMILES COc1ccc(cc1OC)[C@H](CCc1ccccc1)NC[C@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C27H34N2O6S/c1-34-26-14-11-21(17-27(26)35-2)23(12-9-19-7-5-4-6-8-19)28-18-22(30)15-20-10-13-25(31)24(16-20)29-36(3,32)33/h4-8,10-11,13-14,16-17,22-23,28-31H,9,12,15,18H2,1-3H3/t22-,23+/m1/s1
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9n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402493
PNG
(CHEMBL2204048)
Show SMILES Clc1ccc(Cc2c([nH]c(=O)[nH]c2=O)[C@@H]2CC[C@@H](CC2)c2ccccc2)c(Cl)c1 |r,wU:14.14,17.21,(64.01,-42.17,;64,-43.7,;62.65,-44.46,;62.65,-46,;63.98,-46.79,;63.98,-48.35,;62.65,-49.13,;62.65,-50.69,;61.31,-51.45,;59.97,-50.69,;58.62,-51.48,;59.97,-49.14,;61.32,-48.37,;61.32,-46.83,;63.96,-51.46,;63.96,-53,;65.27,-53.77,;66.61,-53.01,;66.61,-51.47,;65.29,-50.69,;67.94,-53.79,;69.27,-53.03,;70.59,-53.8,;70.59,-55.35,;69.25,-56.11,;67.94,-55.33,;65.34,-46.03,;66.67,-46.81,;65.34,-44.49,)|
Show InChI InChI=1S/C23H22Cl2N2O2/c24-18-11-10-17(20(25)13-18)12-19-21(26-23(29)27-22(19)28)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-5,10-11,13,15-16H,6-9,12H2,(H2,26,27,28,29)/t15-,16+
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11n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50106810
PNG
(CHEMBL317621 | N-(5-((R)-2-((R)-1-(3,4-dimethoxyph...)
Show SMILES COc1ccc(cc1OC)[C@@H](Cc1ccccc1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C25H30N2O6S/c1-32-24-12-10-18(15-25(24)33-2)20(13-17-7-5-4-6-8-17)26-16-23(29)19-9-11-22(28)21(14-19)27-34(3,30)31/h4-12,14-15,20,23,26-29H,13,16H2,1-3H3/t20-,23+/m1/s1
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11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402492
PNG
(CHEMBL2204049)
Show SMILES Clc1cccc(Cl)c1Cc1c([nH]c(=O)[nH]c1=O)[C@@H]1CC[C@@H](CC1)c1ccccc1 |r,wU:17.18,20.25,(11.66,-4.6,;10.33,-3.82,;10.33,-2.28,;8.99,-1.49,;7.64,-2.25,;7.64,-3.79,;6.3,-3.02,;8.97,-4.57,;8.97,-6.14,;7.64,-6.92,;7.64,-8.47,;6.3,-9.24,;4.96,-8.47,;3.61,-9.27,;4.96,-6.93,;6.31,-6.15,;6.31,-4.61,;8.95,-9.25,;8.95,-10.79,;10.26,-11.56,;11.6,-10.8,;11.6,-9.26,;10.28,-8.48,;12.93,-11.58,;14.26,-10.82,;15.58,-11.59,;15.58,-13.14,;14.24,-13.9,;12.93,-13.12,)|
Show InChI InChI=1S/C23H22Cl2N2O2/c24-19-7-4-8-20(25)17(19)13-18-21(26-23(29)27-22(18)28)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-8,15-16H,9-13H2,(H2,26,27,28,29)/t15-,16+
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11n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214227
PNG
(CHEMBL251764 | N-(5-((R)-3-((S)-3-(4-chlorophenyl)...)
Show SMILES COc1ccc(cc1OC)[C@H](CCc1ccc(Cl)cc1)NC[C@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C27H33ClN2O6S/c1-35-26-13-8-20(16-27(26)36-2)23(11-6-18-4-9-21(28)10-5-18)29-17-22(31)14-19-7-12-25(32)24(15-19)30-37(3,33)34/h4-5,7-10,12-13,15-16,22-23,29-32H,6,11,14,17H2,1-3H3/t22-,23+/m1/s1
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12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50067734
PNG
((-)-(6aR-trans)-6,6,9-trimethyl-3-pentyl-6a,7,10,1...)
Show SMILES CCCCCc1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13|
Show InChI InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3/t16-,17-/m1/s1
PDB

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12n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from full length human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysi...


J Nat Prod 78: 1271-6 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00065
BindingDB Entry DOI: 10.7270/Q2SQ923K
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50178981
PNG
(CHEMBL3813855)
Show SMILES COc1ccc(CCN(CCCc2ccccc2I)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32INO4/c1-31-25-11-9-21(18-27(25)32-2)13-16-30(15-5-7-23-6-3-4-8-24(23)29)17-14-22-10-12-26-28(19-22)34-20-33-26/h3-4,6,8-12,18-19H,5,7,13-17,20H2,1-2H3
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13n/an/an/an/an/an/an/an/a



City University Of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50178973
PNG
(CHEMBL3815066)
Show SMILES COc1ccc(CCN(CCCc2cccc(Br)c2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32BrNO4/c1-31-25-10-8-22(18-27(25)32-2)12-15-30(14-4-6-21-5-3-7-24(29)17-21)16-13-23-9-11-26-28(19-23)34-20-33-26/h3,5,7-11,17-19H,4,6,12-16,20H2,1-2H3
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14n/an/an/an/an/an/an/an/a



City University Of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50178964
PNG
(CHEMBL3814737)
Show SMILES COc1ccc(CCN(CCCc2ccc(F)cc2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32FNO4/c1-31-25-11-7-22(18-27(25)32-2)13-16-30(15-3-4-21-5-9-24(29)10-6-21)17-14-23-8-12-26-28(19-23)34-20-33-26/h5-12,18-19H,3-4,13-17,20H2,1-2H3
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14n/an/an/an/an/an/an/an/a



City University Of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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15n/an/an/an/an/an/an/an/a



City University Of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5-HT2A receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402478
PNG
(CHEMBL2204063)
Show SMILES Cn1c(=O)[nH]c([C@@H]2CC[C@@H](CC2)c2ccccc2)c(Cc2cccc(c2)C(F)(F)F)c1=O |r,wU:6.5,9.12,(3.45,-26.67,;4.78,-27.44,;4.78,-28.99,;3.43,-29.78,;6.11,-29.75,;7.45,-28.98,;8.77,-29.76,;8.77,-31.3,;10.08,-32.07,;11.42,-31.31,;11.42,-29.77,;10.09,-28.99,;12.74,-32.09,;14.07,-31.33,;15.39,-32.1,;15.39,-33.65,;14.05,-34.41,;12.74,-33.63,;7.45,-27.43,;8.78,-26.65,;8.78,-25.08,;7.45,-24.3,;7.45,-22.76,;8.8,-22,;10.14,-22.79,;10.14,-24.33,;11.48,-22.02,;12.81,-22.79,;11.48,-20.48,;12.8,-21.24,;6.13,-26.66,;6.13,-25.13,)|
Show InChI InChI=1S/C25H25F3N2O2/c1-30-23(31)21(15-16-6-5-9-20(14-16)25(26,27)28)22(29-24(30)32)19-12-10-18(11-13-19)17-7-3-2-4-8-17/h2-9,14,18-19H,10-13,15H2,1H3,(H,29,32)/t18-,19+
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16n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50178969
PNG
(CHEMBL3814821)
Show SMILES COc1ccc(CCN(CCCc2cccc(Cl)c2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32ClNO4/c1-31-25-10-8-22(18-27(25)32-2)12-15-30(14-4-6-21-5-3-7-24(29)17-21)16-13-23-9-11-26-28(19-23)34-20-33-26/h3,5,7-11,17-19H,4,6,12-16,20H2,1-2H3
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17n/an/an/an/an/an/an/an/a



City University Of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402483
PNG
(CHEMBL2204058)
Show SMILES FC(F)(F)c1cccc(Cc2c([nH]c(=O)[nH]c2=O)[C@@H]2CC[C@@H](CC2)c2ccccc2)n1 |r,wU:18.18,21.25,(8.34,-35.49,;8.33,-37.03,;6.99,-37.8,;6.98,-36.26,;9.66,-37.81,;11.01,-37.05,;12.35,-37.84,;12.35,-39.38,;10.99,-40.13,;10.99,-41.7,;9.65,-42.48,;9.65,-44.03,;8.31,-44.8,;6.98,-44.04,;5.63,-44.83,;6.98,-42.49,;8.33,-41.71,;8.33,-40.17,;10.97,-44.81,;10.97,-46.35,;12.28,-47.12,;13.62,-46.36,;13.62,-44.82,;12.3,-44.04,;14.95,-47.14,;16.28,-46.38,;17.6,-47.15,;17.6,-48.7,;16.26,-49.46,;14.95,-48.68,;9.66,-39.35,)|
Show InChI InChI=1S/C23H22F3N3O2/c24-23(25,26)19-8-4-7-17(27-19)13-18-20(28-22(31)29-21(18)30)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-8,15-16H,9-13H2,(H2,28,29,30,31)/t15-,16+
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18n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM60994
PNG
((10R,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tet...)
Show SMILES CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 |r,t:11|
Show InChI InChI=1/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/s2
PDB

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18n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from full length human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysi...


J Nat Prod 78: 1271-6 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00065
BindingDB Entry DOI: 10.7270/Q2SQ923K
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50178977
PNG
(CHEMBL3814559)
Show SMILES COc1ccc(CCN(CCCc2cccc(I)c2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32INO4/c1-31-25-10-8-22(18-27(25)32-2)12-15-30(14-4-6-21-5-3-7-24(29)17-21)16-13-23-9-11-26-28(19-23)34-20-33-26/h3,5,7-11,17-19H,4,6,12-16,20H2,1-2H3
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18n/an/an/an/an/an/an/an/a



City University Of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50178968
PNG
(CHEMBL3815000)
Show SMILES COc1ccc(CCN(CCCc2cccc(F)c2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32FNO4/c1-31-25-10-8-22(18-27(25)32-2)12-15-30(14-4-6-21-5-3-7-24(29)17-21)16-13-23-9-11-26-28(19-23)34-20-33-26/h3,5,7-11,17-19H,4,6,12-16,20H2,1-2H3
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18n/an/an/an/an/an/an/an/a



City University Of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402500
PNG
(CHEMBL2204041)
Show SMILES CCc1ccccc1Cc1c([nH]c(=O)[nH]c1=O)[C@@H]1CC[C@@H](CC1)c1ccccc1 |r,wU:17.18,20.25,(11.27,-28.43,;9.93,-29.19,;8.61,-28.41,;8.61,-26.86,;7.26,-26.08,;5.92,-26.84,;5.92,-28.38,;7.24,-29.16,;7.24,-30.72,;5.91,-31.51,;5.91,-33.06,;4.57,-33.83,;3.24,-33.06,;1.89,-33.85,;3.24,-31.51,;4.59,-30.74,;4.59,-29.2,;7.23,-33.83,;7.23,-35.37,;8.54,-36.15,;9.88,-35.39,;9.88,-33.85,;8.55,-33.06,;11.2,-36.17,;12.53,-35.4,;13.85,-36.18,;13.85,-37.72,;12.51,-38.48,;11.2,-37.7,)|
Show InChI InChI=1S/C25H28N2O2/c1-2-17-8-6-7-11-21(17)16-22-23(26-25(29)27-24(22)28)20-14-12-19(13-15-20)18-9-4-3-5-10-18/h3-11,19-20H,2,12-16H2,1H3,(H2,26,27,28,29)/t19-,20+
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19n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214233
PNG
(CHEMBL250553 | N-(5-((S)-3-((R)-1-(3,4-bis(difluor...)
Show SMILES CS(=O)(=O)Nc1cc(C[C@H](O)CN[C@H](Cc2ccccc2)c2ccc(OC(F)F)c(OC(F)F)c2)ccc1O
Show InChI InChI=1S/C26H28F4N2O6S/c1-39(35,36)32-21-13-17(7-9-22(21)34)11-19(33)15-31-20(12-16-5-3-2-4-6-16)18-8-10-23(37-25(27)28)24(14-18)38-26(29)30/h2-10,13-14,19-20,25-26,31-34H,11-12,15H2,1H3/t19-,20+/m0/s1
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19n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402480
PNG
(CHEMBL2204061)
Show SMILES Cc1cccc(Cc2c([nH]c(=O)n(C)c2=O)[C@@H]2CC[C@@H](CC2)c2ccccc2)c1 |r,wU:16.16,19.23,(29.26,-4.19,;27.93,-4.95,;26.58,-4.17,;25.24,-4.93,;25.24,-6.47,;26.57,-7.25,;26.57,-8.81,;25.23,-9.6,;25.23,-11.15,;23.89,-11.92,;22.56,-11.15,;21.21,-11.94,;22.56,-9.61,;21.23,-8.83,;23.91,-8.83,;23.91,-7.29,;26.55,-11.92,;26.55,-13.46,;27.86,-14.24,;29.2,-13.48,;29.2,-11.94,;27.87,-11.15,;30.53,-14.26,;31.85,-13.49,;33.18,-14.27,;33.18,-15.81,;31.84,-16.57,;30.53,-15.8,;27.93,-6.5,)|
Show InChI InChI=1S/C25H28N2O2/c1-17-7-6-8-18(15-17)16-22-23(26-25(29)27(2)24(22)28)21-13-11-20(12-14-21)19-9-4-3-5-10-19/h3-10,15,20-21H,11-14,16H2,1-2H3,(H,26,29)/t20-,21+
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19n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402501
PNG
(CHEMBL2204040)
Show SMILES Cc1cccc(Cc2c([nH]c(=O)[nH]c2=O)[C@@H]2CC[C@@H](CC2)c2ccccc2)c1 |r,wU:15.15,18.22,(55.79,-2.75,;54.45,-3.51,;53.11,-2.73,;51.76,-3.49,;51.76,-5.03,;53.09,-5.81,;53.09,-7.38,;51.76,-8.16,;51.76,-9.71,;50.42,-10.48,;49.09,-9.71,;47.74,-10.51,;49.09,-8.17,;50.44,-7.39,;50.44,-5.85,;53.08,-10.49,;53.08,-12.03,;54.39,-12.8,;55.73,-12.04,;55.73,-10.5,;54.4,-9.72,;57.05,-12.82,;58.38,-12.06,;59.7,-12.83,;59.7,-14.38,;58.36,-15.14,;57.05,-14.36,;54.45,-5.06,)|
Show InChI InChI=1S/C24H26N2O2/c1-16-6-5-7-17(14-16)15-21-22(25-24(28)26-23(21)27)20-12-10-19(11-13-20)18-8-3-2-4-9-18/h2-9,14,19-20H,10-13,15H2,1H3,(H2,25,26,27,28)/t19-,20+
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21n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 h...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50106829
PNG
(BMS-196085 | CHEMBL322862 | N-(5-((R)-2-((R)-1-(4-...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](Cc1ccccc1)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C24H26F2N2O5S/c1-34(31,32)28-21-14-18(9-12-22(21)29)23(30)15-27-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)33-24(25)26/h2-12,14,20,23-24,27-30H,13,15H2,1H3/t20-,23+/m1/s1
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21n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402482
PNG
(CHEMBL2204059)
Show SMILES Cc1ccnc(Cc2c([nH]c(=O)[nH]c2=O)[C@@H]2CC[C@@H](CC2)c2ccccc2)c1 |r,wU:15.15,18.22,(31.62,-37.88,;30.28,-38.65,;28.94,-37.86,;27.59,-38.62,;27.59,-40.16,;28.92,-40.95,;28.92,-42.51,;27.59,-43.29,;27.59,-44.85,;26.24,-45.62,;24.91,-44.85,;23.56,-45.64,;24.91,-43.3,;26.26,-42.53,;26.26,-40.99,;28.9,-45.62,;28.9,-47.16,;30.21,-47.93,;31.55,-47.17,;31.55,-45.63,;30.23,-44.85,;32.88,-47.95,;34.21,-47.19,;35.53,-47.96,;35.53,-49.51,;34.19,-50.27,;32.88,-49.49,;30.28,-40.19,)|
Show InChI InChI=1S/C23H25N3O2/c1-15-11-12-24-19(13-15)14-20-21(25-23(28)26-22(20)27)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-6,11-13,17-18H,7-10,14H2,1H3,(H2,25,26,27,28)/t17-,18+
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21n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM82272
PNG
(SB 200646 | SB200646a)
Show SMILES Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc12
Show InChI InChI=1S/C15H14N4O/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13/h2-10H,1H3,(H2,17,18,20)
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21n/an/an/an/an/an/an/an/a



City University Of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 3216-3219 (2016)


BindingDB Entry DOI: 10.7270/Q29S1SXB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50402484
PNG
(CHEMBL2204057)
Show SMILES Cc1cccc(Cc2c([nH]c(=O)[nH]c2=O)[C@@H]2CC[C@@H](CC2)c2ccccc2)n1 |r,wU:15.15,18.22,(58.07,-19.9,;59.4,-20.68,;60.75,-19.92,;62.09,-20.7,;62.09,-22.24,;60.73,-23,;60.73,-24.56,;59.4,-25.35,;59.4,-26.9,;58.06,-27.67,;56.72,-26.9,;55.37,-27.69,;56.72,-25.35,;58.07,-24.58,;58.07,-23.04,;60.72,-27.67,;60.72,-29.21,;62.02,-29.99,;63.36,-29.23,;63.36,-27.68,;62.04,-26.9,;64.69,-30.01,;66.02,-29.24,;67.34,-30.02,;67.34,-31.56,;66,-32.32,;64.69,-31.54,;59.4,-22.22,)|
Show InChI InChI=1S/C23H25N3O2/c1-15-6-5-9-19(24-15)14-20-21(25-23(28)26-22(20)27)18-12-10-17(11-13-18)16-7-3-2-4-8-16/h2-9,17-18H,10-14H2,1H3,(H2,25,26,27,28)/t17-,18+
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22n/an/an/an/an/an/an/an/a



Corcept Therapeutics

Curated by ChEMBL


Assay Description
Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting anal...


Bioorg Med Chem Lett 22: 7376-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.074
BindingDB Entry DOI: 10.7270/Q26111GW
More data for this
Ligand-Target Pair
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