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BDBM50369085 CHEMBL603602

SMILES: CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccc(O)cc1

InChI Key: InChIKey=YIIYLKAZVVQVHZ-BITNSZHFSA-N

Data: 4 KI  2 EC50

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 6 hits for monomerid = 50369085   
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))
BDBM50369085
PNG
(CHEMBL603602)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C20H20N6O5/c1-2-22-19(30)16-14(28)15(29)20(31-16)26-9-23-13-17(21)24-12(25-18(13)26)8-5-10-3-6-11(27)7-4-10/h3-4,6-7,9,14-16,20,27-29H,2H2,1H3,(H,22,30)(H2,21,24,25)/t14-,15+,16-,20?/m0/s1
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PC sid
UniChem
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20.6n/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 Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50369085
PNG
(CHEMBL603602)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C20H20N6O5/c1-2-22-19(30)16-14(28)15(29)20(31-16)26-9-23-13-17(21)24-12(25-18(13)26)8-5-10-3-6-11(27)7-4-10/h3-4,6-7,9,14-16,20,27-29H,2H2,1H3,(H,22,30)(H2,21,24,25)/t14-,15+,16-,20?/m0/s1
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21n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.


J Med Chem 38: 1462-72 (1995)


BindingDB Entry DOI: 10.7270/Q2R78FWX
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50369085
PNG
(CHEMBL603602)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C20H20N6O5/c1-2-22-19(30)16-14(28)15(29)20(31-16)26-9-23-13-17(21)24-12(25-18(13)26)8-5-10-3-6-11(27)7-4-10/h3-4,6-7,9,14-16,20,27-29H,2H2,1H3,(H,22,30)(H2,21,24,25)/t14-,15+,16-,20?/m0/s1
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497n/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
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50369085
PNG
(CHEMBL603602)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C20H20N6O5/c1-2-22-19(30)16-14(28)15(29)20(31-16)26-9-23-13-17(21)24-12(25-18(13)26)8-5-10-3-6-11(27)7-4-10/h3-4,6-7,9,14-16,20,27-29H,2H2,1H3,(H,22,30)(H2,21,24,25)/t14-,15+,16-,20?/m0/s1
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497n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.


J Med Chem 38: 1462-72 (1995)


BindingDB Entry DOI: 10.7270/Q2R78FWX
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50369085
PNG
(CHEMBL603602)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C20H20N6O5/c1-2-22-19(30)16-14(28)15(29)20(31-16)26-9-23-13-17(21)24-12(25-18(13)26)8-5-10-3-6-11(27)7-4-10/h3-4,6-7,9,14-16,20,27-29H,2H2,1H3,(H,22,30)(H2,21,24,25)/t14-,15+,16-,20?/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Functional activity against adenosine A1 receptor from rat atria.


J Med Chem 38: 1462-72 (1995)


BindingDB Entry DOI: 10.7270/Q2R78FWX
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50369085
PNG
(CHEMBL603602)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C20H20N6O5/c1-2-22-19(30)16-14(28)15(29)20(31-16)26-9-23-13-17(21)24-12(25-18(13)26)8-5-10-3-6-11(27)7-4-10/h3-4,6-7,9,14-16,20,27-29H,2H2,1H3,(H,22,30)(H2,21,24,25)/t14-,15+,16-,20?/m0/s1
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n/an/an/an/a 660n/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Functional activity against adenosine A2a receptor from rat aorta.


J Med Chem 38: 1462-72 (1995)


BindingDB Entry DOI: 10.7270/Q2R78FWX
More data for this
Ligand-Target Pair