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SMILES: CNC(=O)[C@]12CC1[C@H]([C@H](O)C2O)n1cnc2c(NC)nc(nc12)C#Cc1cccc(OC)c1

InChI Key: InChIKey=ZGJBHIHUGXICED-GKBJNUBUSA-N

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

Found 1 hit for monomerid = 434784   
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 A3


(Homo sapiens (Human))		BDBM434784
PNG
(US10577368, Compound 12)
Show SMILES CNC(=O)[C@]12CC1[C@H]([C@H](O)C2O)n1cnc2c(NC)nc(nc12)C#Cc1cccc(OC)c1 |r|
Show InChI InChI=1S/C23H24N6O4/c1-24-20-16-21(28-15(27-20)8-7-12-5-4-6-13(9-12)33-3)29(11-26-16)17-14-10-23(14,22(32)25-2)19(31)18(17)30/h4-6,9,11,14,17-19,30-31H,10H2,1-3H3,(H,25,32)(H,24,27,28)/t14?,17-,18+,19?,23-/m1/s1
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US Patent
 0.910n/an/an/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services; Saint Louis University

US Patent


Assay Description
[3H]R—N6-Phenylisopropyladenosine (40, [3H]R-PIA, 63 Ci/mmol), [3H](2-[p-(2-carboxyethyl)phenyl-ethylamino]-5′-N-ethylcarboxamido-adenosine) (4...

US Patent US10577368 (2020)


BindingDB Entry DOI: 10.7270/Q2HH6NGV
More data for this
Ligand-Target Pair