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BDBM50369974 CHEMBL611291

SMILES: CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CNCCc1ccc(CC(=O)OC)cc1

InChI Key: InChIKey=BDPKVKZJCZZQJR-UZNLOIBPSA-N

Data: 2 KI

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50369974   
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 Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50369974
PNG
(CHEMBL611291)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CNCCc1ccc(CC(=O)OC)cc1 |r|
Show InChI InChI=1S/C25H29N7O6/c1-3-28-24(36)21-19(34)20(35)25(38-21)32-13-29-18-22(26)30-16(31-23(18)32)9-11-27-10-8-14-4-6-15(7-5-14)12-17(33)37-2/h4-7,13,19-21,25,27,34-35H,3,8,10,12H2,1-2H3,(H,28,36)(H2,26,30,31)/t19-,20+,21-,25?/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
9n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum


J Med Chem 44: 531-9 (2001)


BindingDB Entry DOI: 10.7270/Q20Z740K
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50369974
PNG
(CHEMBL611291)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CNCCc1ccc(CC(=O)OC)cc1 |r|
Show InChI InChI=1S/C25H29N7O6/c1-3-28-24(36)21-19(34)20(35)25(38-21)32-13-29-18-22(26)30-16(31-23(18)32)9-11-27-10-8-14-4-6-15(7-5-14)12-17(33)37-2/h4-7,13,19-21,25,27,34-35H,3,8,10,12H2,1-2H3,(H,28,36)(H2,26,30,31)/t19-,20+,21-,25?/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.26E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor in rat brain cortex


J Med Chem 44: 531-9 (2001)


BindingDB Entry DOI: 10.7270/Q20Z740K
More data for this
Ligand-Target Pair