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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = '5-hydroxytryptamine receptor 2A' and Ligand = 'BDBM319718'   
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 2A


(Homo sapiens (Human))
BDBM319718
PNG
(3-(2-(4-(benzo[b]thiophen-4-yl)piperidin-1-yl)ethy...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1cccc2sccc12
Show InChI InChI=1S/C24H29N3OS/c1-17-19(24(28)27-12-3-2-7-23(27)25-17)10-15-26-13-8-18(9-14-26)20-5-4-6-22-21(20)11-16-29-22/h4-6,11,16,18H,2-3,7-10,12-15H2,1H3
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.10n/an/an/an/an/an/a



Xinjiang Technical Institute of Physics and Chemistry

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay


Bioorg Med Chem 25: 4904-4916 (2017)


Article DOI: 10.1016/j.bmc.2017.07.040
BindingDB Entry DOI: 10.7270/Q2Z3222T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM319718
PNG
(3-(2-(4-(benzo[b]thiophen-4-yl)piperidin-1-yl)ethy...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1cccc2sccc12
Show InChI InChI=1S/C24H29N3OS/c1-17-19(24(28)27-12-3-2-7-23(27)25-17)10-15-26-13-8-18(9-14-26)20-5-4-6-22-21(20)11-16-29-22/h4-6,11,16,18H,2-3,7-10,12-15H2,1H3
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PC cid
PC sid
UniChem
US Patent
n/an/a 5.12n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES; SUZHOU VIGONVITA LIFE SCIENCES CO., LTD.; TOPHARMAN SHANDONG CO., LTD.

US Patent


Assay Description
The 5-HT2A receptor antagonism activity test (The antagonism activity of test compounds on 5-HT2A receptor expressing human recombinant 5-HT2A recept...


US Patent US10174011 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5QX7
More data for this
Ligand-Target Pair