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BDBM50367695 CHEMBL606506

SMILES: COc1cc(OC)cc(c1)C(CNc1ncnc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)c1c(C)cccc1C

InChI Key: InChIKey=ZMSRDWKOLYKMNO-SHYKTDFTSA-N

Data: 2 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 2 hits for monomerid = 50367695   
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 A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50367695
PNG
(CHEMBL606506)
Show SMILES COc1cc(OC)cc(c1)C(CNc1ncnc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)c1c(C)cccc1C |r|
Show InChI InChI=1S/C28H33N5O6/c1-15-6-5-7-16(2)22(15)20(17-8-18(37-3)10-19(9-17)38-4)11-29-26-23-27(31-13-30-26)33(14-32-23)28-25(36)24(35)21(12-34)39-28/h5-10,13-14,20-21,24-25,28,34-36H,11-12H2,1-4H3,(H,29,30,31)/t20?,21-,24-,25-,28?/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
20n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL




J Med Chem 31: 1282-5 (1988)


BindingDB Entry DOI: 10.7270/Q2KK9CCN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50367695
PNG
(CHEMBL606506)
Show SMILES COc1cc(OC)cc(c1)C(CNc1ncnc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)c1c(C)cccc1C |r|
Show InChI InChI=1S/C28H33N5O6/c1-15-6-5-7-16(2)22(15)20(17-8-18(37-3)10-19(9-17)38-4)11-29-26-23-27(31-13-30-26)33(14-32-23)28-25(36)24(35)21(12-34)39-28/h5-10,13-14,20-21,24-25,28,34-36H,11-12H2,1-4H3,(H,29,30,31)/t20?,21-,24-,25-,28?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
140n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyclohexyladenosine displacement.


J Med Chem 31: 1282-5 (1988)


BindingDB Entry DOI: 10.7270/Q2KK9CCN
More data for this
Ligand-Target Pair