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BDBM50453661 CHEMBL2113691

SMILES: COc1nc(NCc2cccc(I)c2)c2ncn(C)c2n1

InChI Key: InChIKey=ISRXYCXDEAVHOY-UHFFFAOYSA-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 = 50453661   
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 A1


(Rattus norvegicus (rat))
BDBM50453661
PNG
(CHEMBL2113691)
Show SMILES COc1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
Show InChI InChI=1S/C14H14IN5O/c1-20-8-17-11-12(18-14(21-2)19-13(11)20)16-7-9-4-3-5-10(15)6-9/h3-6,8H,7H2,1-2H3,(H,16,18,19)
PDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
500n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor from rat brain.


J Med Chem 38: 1720-35 (1995)


Article DOI: 10.1021/jm00010a017
BindingDB Entry DOI: 10.7270/Q21Z453H
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50453661
PNG
(CHEMBL2113691)
Show SMILES COc1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
Show InChI InChI=1S/C14H14IN5O/c1-20-8-17-11-12(18-14(21-2)19-13(11)20)16-7-9-4-3-5-10(15)6-9/h3-6,8H,7H2,1-2H3,(H,16,18,19)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.24E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A2A receptor from rat brain.


J Med Chem 38: 1720-35 (1995)


Article DOI: 10.1021/jm00010a017
BindingDB Entry DOI: 10.7270/Q21Z453H
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50453661
PNG
(CHEMBL2113691)
Show SMILES COc1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
Show InChI InChI=1S/C14H14IN5O/c1-20-8-17-11-12(18-14(21-2)19-13(11)20)16-7-9-4-3-5-10(15)6-9/h3-6,8H,7H2,1-2H3,(H,16,18,19)
Reactome pathway
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UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.83E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A3 receptor from rat brain.


J Med Chem 38: 1720-35 (1995)


Article DOI: 10.1021/jm00010a017
BindingDB Entry DOI: 10.7270/Q21Z453H
More data for this
Ligand-Target Pair