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BDBM50389149 CHEMBL2064659

SMILES: CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1cccc(c1)C(O)=O

InChI Key: InChIKey=DIERXCKBGFCADG-QPOWYEKBSA-N

Data: 2 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50389149   
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 A3 receptor


(Mus musculus)
BDBM50389149
PNG
(CHEMBL2064659)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1cccc(c1)C(O)=O
Show InChI InChI=1S/C29H25ClN6O5/c1-31-28(41)29-12-19(29)22(23(37)24(29)38)36-14-33-21-25(32-13-16-5-3-7-18(30)11-16)34-20(35-26(21)36)9-8-15-4-2-6-17(10-15)27(39)40/h2-7,10-11,14,19,22-24,37-38H,12-13H2,1H3,(H,31,41)(H,39,40)(H,32,34,35)/t19-,22-,23+,24+,29+/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389149
PNG
(CHEMBL2064659)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1cccc(c1)C(O)=O
Show InChI InChI=1S/C29H25ClN6O5/c1-31-28(41)29-12-19(29)22(23(37)24(29)38)36-14-33-21-25(32-13-16-5-3-7-18(30)11-16)34-20(35-26(21)36)9-8-15-4-2-6-17(10-15)27(39)40/h2-7,10-11,14,19,22-24,37-38H,12-13H2,1H3,(H,31,41)(H,39,40)(H,32,34,35)/t19-,22-,23+,24+,29+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair