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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 = 'BDBM319609'   
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))		BDBM319609
PNG
(3-(2-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)ethy...)
Show SMILES Cc1nc2C(O)CCCn2c(=O)c1CCN1CCN(CC1)c1cccc2sccc12
Show InChI InChI=1S/C23H28N4O2S/c1-16-17(23(29)27-9-3-5-20(28)22(27)24-16)7-10-25-11-13-26(14-12-25)19-4-2-6-21-18(19)8-15-30-21/h2,4,6,8,15,20,28H,3,5,7,9-14H2,1H3
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Article
PubMed
n/an/a 2.90n/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))		BDBM319609
PNG
(3-(2-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)ethy...)
Show SMILES Cc1nc2C(O)CCCn2c(=O)c1CCN1CCN(CC1)c1cccc2sccc12
Show InChI InChI=1S/C23H28N4O2S/c1-16-17(23(29)27-9-3-5-20(28)22(27)24-16)7-10-25-11-13-26(14-12-25)19-4-2-6-21-18(19)8-15-30-21/h2,4,6,8,15,20,28H,3,5,7,9-14H2,1H3
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US Patent
n/an/a 2.90n/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