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BDBM50367687 CHEMBL604819

SMILES: CNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3cc(OC)cc(OC)c3)c3ccccc3C)ncnc12

InChI Key: InChIKey=VEWRSKPOMOMLIE-SDYKBXRHSA-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 = 50367687   
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))
BDBM50367687
PNG
(CHEMBL604819)
Show SMILES CNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3cc(OC)cc(OC)c3)c3ccccc3C)ncnc12 |r|
Show InChI InChI=1S/C28H32N6O6/c1-15-7-5-6-8-19(15)20(16-9-17(38-3)11-18(10-16)39-4)12-30-25-21-26(32-13-31-25)34(14-33-21)28-23(36)22(35)24(40-28)27(37)29-2/h5-11,13-14,20,22-24,28,35-36H,12H2,1-4H3,(H,29,37)(H,30,31,32)/t20?,22-,23+,24-,28?/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
43n/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))
BDBM50367687
PNG
(CHEMBL604819)
Show SMILES CNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3cc(OC)cc(OC)c3)c3ccccc3C)ncnc12 |r|
Show InChI InChI=1S/C28H32N6O6/c1-15-7-5-6-8-19(15)20(16-9-17(38-3)11-18(10-16)39-4)12-30-25-21-26(32-13-31-25)34(14-33-21)28-23(36)22(35)24(40-28)27(37)29-2/h5-11,13-14,20,22-24,28,35-36H,12H2,1-4H3,(H,29,37)(H,30,31,32)/t20?,22-,23+,24-,28?/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.01E+3n/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