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BDBM50275963 (S)-N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-fluoro-5-(1-methylpyrrolidin-3-yloxy)phenyl)pyrimidin-4-yl)acetamide::CHEMBL511440

SMILES: CN1CC[C@@H](C1)Oc1cc(F)cc(c1)-c1cc(NC(C)=O)nc(n1)-n1nc(C)cc1C

InChI Key: InChIKey=KNRXPSXSKMZADD-SFHVURJKSA-N

Data: 1 KI  1 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50275963   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50275963
PNG
((S)-N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-fluor...)
Show SMILES CN1CC[C@@H](C1)Oc1cc(F)cc(c1)-c1cc(NC(C)=O)nc(n1)-n1nc(C)cc1C
Show InChI InChI=1S/C22H25FN6O2/c1-13-7-14(2)29(27-13)22-25-20(11-21(26-22)24-15(3)30)16-8-17(23)10-19(9-16)31-18-5-6-28(4)12-18/h7-11,18H,5-6,12H2,1-4H3,(H,24,25,26,30)/t18-/m0/s1
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KEGG

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PC cid
PC sid
UniChem

Similars

Article
PubMed
1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 5402-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.048
BindingDB Entry DOI: 10.7270/Q28K78ZG
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50275963
PNG
((S)-N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-fluor...)
Show SMILES CN1CC[C@@H](C1)Oc1cc(F)cc(c1)-c1cc(NC(C)=O)nc(n1)-n1nc(C)cc1C
Show InChI InChI=1S/C22H25FN6O2/c1-13-7-14(2)29(27-13)22-25-20(11-21(26-22)24-15(3)30)16-8-17(23)10-19(9-16)31-18-5-6-28(4)12-18/h7-11,18H,5-6,12H2,1-4H3,(H,24,25,26,30)/t18-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Activity at adenosine A2A receptor in rat PC12 cells assessed as intracellular cAMP accumulation


Bioorg Med Chem Lett 18: 5402-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.048
BindingDB Entry DOI: 10.7270/Q28K78ZG
More data for this
Ligand-Target Pair