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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50201019'   
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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50201019
PNG
(CHEMBL3973920 | US10138212, Example 44)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COc2ccccc2F)n1
Show InChI InChI=1S/C23H20FN5O3/c1-31-19-11-5-8-16-20(19)28-23(25)29-21(16)22(30)26-12-14-6-4-7-15(27-14)13-32-18-10-3-2-9-17(18)24/h2-11H,12-13H2,1H3,(H,26,30)(H2,25,28,29)
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PC cid
PC sid
UniChem

Patents


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Article
US Patent
0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10138212 (2018)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q2WM1GGB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50201019
PNG
(CHEMBL3973920 | US10138212, Example 44)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COc2ccccc2F)n1
Show InChI InChI=1S/C23H20FN5O3/c1-31-19-11-5-8-16-20(19)28-23(25)29-21(16)22(30)26-12-14-6-4-7-15(27-14)13-32-18-10-3-2-9-17(18)24/h2-11H,12-13H2,1H3,(H,26,30)(H2,25,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.200n/an/an/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]5-amino-7-[2- phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][l,2,4]triazolo[l,5-c]pyrimidine from human adenosine A2A receptor expr...


ACS Med Chem Lett 7: 1014-1015 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00407
BindingDB Entry DOI: 10.7270/Q2H9976C
More data for this
Ligand-Target Pair