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BDBM50389131 CHEMBL2064636

SMILES: CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccn1

InChI Key: InChIKey=IGSSKYVSKMPGJZ-MXKWNSRKSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50389131   
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 A3


(Homo sapiens (Human))
BDBM50389131
PNG
(CHEMBL2064636)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccn1
Show InChI InChI=1S/C21H21N7O3/c1-22-18-14-19(27-13(26-18)7-6-11-5-3-4-8-24-11)28(10-25-14)15-12-9-21(12,20(31)23-2)17(30)16(15)29/h3-5,8,10,12,15-17,29-30H,9H2,1-2H3,(H,23,31)(H,22,26,27)/t12-,15-,16+,17+,21+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389131
PNG
(CHEMBL2064636)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccn1
Show InChI InChI=1S/C21H21N7O3/c1-22-18-14-19(27-13(26-18)7-6-11-5-3-4-8-24-11)28(10-25-14)15-12-9-21(12,20(31)23-2)17(30)16(15)29/h3-5,8,10,12,15-17,29-30H,9H2,1-2H3,(H,23,31)(H,22,26,27)/t12-,15-,16+,17+,21+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1n/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
Adenosine A3 receptor


(Mus musculus)
BDBM50389131
PNG
(CHEMBL2064636)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccn1
Show InChI InChI=1S/C21H21N7O3/c1-22-18-14-19(27-13(26-18)7-6-11-5-3-4-8-24-11)28(10-25-14)15-12-9-21(12,20(31)23-2)17(30)16(15)29/h3-5,8,10,12,15-17,29-30H,9H2,1-2H3,(H,23,31)(H,22,26,27)/t12-,15-,16+,17+,21+/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
58n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair