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Compile Data Set for Download or QSAR

Found 86 hits with Last Name = 'kapadia' and Initial = 'n'   
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
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50249134
PNG
(4-(4-fluoronaphthalen-1-yl)-6-isopropylpyrimidin-2...)
Show SMILES CC(C)c1cc(nc(N)n1)-c1ccc(F)c2ccccc12
Show InChI InChI=1S/C17H16FN3/c1-10(2)15-9-16(21-17(19)20-15)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-10H,1-2H3,(H2,19,20,21)
PDB

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0.316n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1B receptor (unknown origin)


Bioorg Med Chem Lett 25: 3451-4 (2015)


BindingDB Entry DOI: 10.7270/Q2MW2JXN
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
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
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
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
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
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
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50178963
PNG
(CHEMBL3735756)
Show SMILES COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H33NO4/c1-30-25-12-10-23(19-27(25)31-2)14-17-29(16-6-9-22-7-4-3-5-8-22)18-15-24-11-13-26-28(20-24)33-21-32-26/h3-5,7-8,10-13,19-20H,6,9,14-18,21H2,1-2H3
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26n/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))
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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43n/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
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50178966
PNG
(CHEMBL3814485)
Show SMILES COc1ccc(CCN(CCCc2ccc(Br)cc2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32BrNO4/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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45n/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))
BDBM50178967
PNG
(CHEMBL3813789)
Show SMILES COc1ccc(CCN(CCCc2ccc(I)cc2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32INO4/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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51n/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))
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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54n/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
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50178965
PNG
(CHEMBL3814708)
Show SMILES COc1ccc(CCN(CCCc2ccc(Cl)cc2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32ClNO4/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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54n/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))
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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65n/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
5-hydroxytryptamine receptor 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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68n/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
5-hydroxytryptamine receptor 2A


(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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75n/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
5-hydroxytryptamine receptor 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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79n/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
5-hydroxytryptamine receptor 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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92n/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
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50114872
PNG
(CHEMBL3608450)
Show SMILES COc1cc2C(CN(C)C3Cc4cc5OCOc5cc4-c(c1OC)c23)c1ccccc1
Show InChI InChI=1/C26H25NO4/c1-27-13-19(15-7-5-4-6-8-15)18-12-23(28-2)26(29-3)25-17-11-22-21(30-14-31-22)10-16(17)9-20(27)24(18)25/h4-8,10-12,19-20H,9,13-14H2,1-3H3
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96n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5HT2B receptor (unknown origin)


Bioorg Med Chem Lett 25: 3451-4 (2015)


BindingDB Entry DOI: 10.7270/Q2MW2JXN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50114920
PNG
((+/-)-Nantenine | NANTENINE | Nantenine | Nantenin...)
Show SMILES COc1cc2CCN(C)C3Cc4cc5OCOc5cc4-c(c1OC)c23
Show InChI InChI=1/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3
PDB

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100n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]GR125743 from 5HT1B receptor (unknown origin)


Bioorg Med Chem Lett 25: 3451-4 (2015)


BindingDB Entry DOI: 10.7270/Q2MW2JXN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(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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103n/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
5-hydroxytryptamine receptor 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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124n/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
5-hydroxytryptamine receptor 2A


(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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125n/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
5-hydroxytryptamine receptor 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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126n/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
5-hydroxytryptamine receptor 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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143n/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
5-hydroxytryptamine receptor 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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154n/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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50178963
PNG
(CHEMBL3735756)
Show SMILES COc1ccc(CCN(CCCc2ccccc2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H33NO4/c1-30-25-12-10-23(19-27(25)31-2)14-17-29(16-6-9-22-7-4-3-5-8-22)18-15-24-11-13-26-28(20-24)33-21-32-26/h3-5,7-8,10-13,19-20H,6,9,14-18,21H2,1-2H3
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165n/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
5-hydroxytryptamine receptor 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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167n/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
5-hydroxytryptamine receptor 2A


(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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169n/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
5-hydroxytryptamine receptor 2A


(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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185n/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
5-hydroxytryptamine receptor 2A


(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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185n/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
5-hydroxytryptamine receptor 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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206n/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
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50114921
PNG
(CHEMBL3608451)
Show SMILES CCOc1c(OC)cc2C(CN(C)C3Cc4cc5OCOc5cc4-c1c23)c1ccccc1
Show InChI InChI=1/C27H27NO4/c1-4-30-27-24(29-3)13-19-20(16-8-6-5-7-9-16)14-28(2)21-10-17-11-22-23(32-15-31-22)12-18(17)26(27)25(19)21/h5-9,11-13,20-21H,4,10,14-15H2,1-3H3
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209n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5HT2B receptor (unknown origin)


Bioorg Med Chem Lett 25: 3451-4 (2015)


BindingDB Entry DOI: 10.7270/Q2MW2JXN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50178966
PNG
(CHEMBL3814485)
Show SMILES COc1ccc(CCN(CCCc2ccc(Br)cc2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32BrNO4/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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219n/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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50178966
PNG
(CHEMBL3814485)
Show SMILES COc1ccc(CCN(CCCc2ccc(Br)cc2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32BrNO4/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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221n/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
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50178967
PNG
(CHEMBL3813789)
Show SMILES COc1ccc(CCN(CCCc2ccc(I)cc2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32INO4/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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224n/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
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50178965
PNG
(CHEMBL3814708)
Show SMILES COc1ccc(CCN(CCCc2ccc(Cl)cc2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32ClNO4/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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235n/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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50178967
PNG
(CHEMBL3813789)
Show SMILES COc1ccc(CCN(CCCc2ccc(I)cc2)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C28H32INO4/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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288n/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
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50114874
PNG
(CHEMBL3609143)
Show SMILES COc1cc2C(CN(C)C3Cc4cc5OCOc5cc4-c(c1OCC1CC1)c23)c1ccccc1
Show InChI InChI=1/C29H29NO4/c1-30-14-22(18-6-4-3-5-7-18)21-13-26(31-2)29(32-15-17-8-9-17)28-20-12-25-24(33-16-34-25)11-19(20)10-23(30)27(21)28/h3-7,11-13,17,22-23H,8-10,14-16H2,1-2H3
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299n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5HT2B receptor (unknown origin)


Bioorg Med Chem Lett 25: 3451-4 (2015)


BindingDB Entry DOI: 10.7270/Q2MW2JXN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50132341
PNG
(CHEMBL3633757)
Show SMILES COc1cc2CCN(C)C3Cc4cc5OCOc5cc4-c(c1OCc1ccc(Br)cc1)c23
Show InChI InChI=1/C26H24BrNO4/c1-28-8-7-16-10-23(29-2)26(30-13-15-3-5-18(27)6-4-15)25-19-12-22-21(31-14-32-22)11-17(19)9-20(28)24(16)25/h3-6,10-12,20H,7-9,13-14H2,1-2H3
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<300n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Binding affinity for prostanoid EP4 receptor


Bioorg Med Chem Lett 25: 5102-6 (2015)


BindingDB Entry DOI: 10.7270/Q2HD7XGH
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50132341
PNG
(CHEMBL3633757)
Show SMILES COc1cc2CCN(C)C3Cc4cc5OCOc5cc4-c(c1OCc1ccc(Br)cc1)c23
Show InChI InChI=1/C26H24BrNO4/c1-28-8-7-16-10-23(29-2)26(30-13-15-3-5-18(27)6-4-15)25-19-12-22-21(31-14-32-22)11-17(19)9-20(28)24(16)25/h3-6,10-12,20H,7-9,13-14H2,1-2H3
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<300n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 25: 5102-6 (2015)


BindingDB Entry DOI: 10.7270/Q2HD7XGH
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50132341
PNG
(CHEMBL3633757)
Show SMILES COc1cc2CCN(C)C3Cc4cc5OCOc5cc4-c(c1OCc1ccc(Br)cc1)c23
Show InChI InChI=1/C26H24BrNO4/c1-28-8-7-16-10-23(29-2)26(30-13-15-3-5-18(27)6-4-15)25-19-12-22-21(31-14-32-22)11-17(19)9-20(28)24(16)25/h3-6,10-12,20H,7-9,13-14H2,1-2H3
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<300n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 25: 5102-6 (2015)


BindingDB Entry DOI: 10.7270/Q2HD7XGH
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50132341
PNG
(CHEMBL3633757)
Show SMILES COc1cc2CCN(C)C3Cc4cc5OCOc5cc4-c(c1OCc1ccc(Br)cc1)c23
Show InChI InChI=1/C26H24BrNO4/c1-28-8-7-16-10-23(29-2)26(30-13-15-3-5-18(27)6-4-15)25-19-12-22-21(31-14-32-22)11-17(19)9-20(28)24(16)25/h3-6,10-12,20H,7-9,13-14H2,1-2H3
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<300n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 25: 5102-6 (2015)


BindingDB Entry DOI: 10.7270/Q2HD7XGH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50132341
PNG
(CHEMBL3633757)
Show SMILES COc1cc2CCN(C)C3Cc4cc5OCOc5cc4-c(c1OCc1ccc(Br)cc1)c23
Show InChI InChI=1/C26H24BrNO4/c1-28-8-7-16-10-23(29-2)26(30-13-15-3-5-18(27)6-4-15)25-19-12-22-21(31-14-32-22)11-17(19)9-20(28)24(16)25/h3-6,10-12,20H,7-9,13-14H2,1-2H3
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<300n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Binding affinity against alpha-1A adrenergic receptor


Bioorg Med Chem Lett 25: 5102-6 (2015)


BindingDB Entry DOI: 10.7270/Q2HD7XGH
More data for this
Ligand-Target Pair
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