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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Adenosine receptor A3
Species	Homo sapiens (Human)
Gene	ADORA3
Synonym	ARA3 Adenosine receptor A3 A3AR A3 receptor TGPCR1
Disease	Cerebrovascular ischaemia Malaria Ischemia Inflammation Hepatocellular carcinoma; Hepatitis C virus infection Glaucoma Cancer [ Show all ]
Length	318
Amino acid sequence	MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE
UniProt	P0DMS8
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	T36059
ChEMBL	CHEMBL256
IUPHAR	21
DrugBank	BE0000354

Ligand

Name	Methoctramine
Molecular formula	C36H62N4O2
IUPAC name	N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine
Molecular weight	582.918
Hydrogen bond acceptor	6
Hydrogen bond donor	4
XlogP	6.8
Synonyms	CCG-204944 Lopac-M-105 N,N'-bis[6-[(2-Methoxyphenyl)methylamino]hexyl]octane-1,8-diamine NCGC00162283-01 3967-44-0 CHEMBL27673 N1,N8-bis(6-(2-methoxybenzylamino)hexyl)octane-1,8-diamine SCHEMBL11982296 AC1Q57PA J257.584A N,N'-Bis(6-(((2-methoxyphenyl)methyl)amino)hexyl)-1,8-octanediamine NCGC00015626-03 1,8-Octanediamine, N1,N8-bis(6-(((2-methoxyphenyl)methyl)amino)hexyl)- CHEBI:73339 Lopac0_000862 N,N'-Bis[6-[[(2-methoxyphenyl)methyl]amino]hexyl]-1,8-octanediamine NCGC00162283-02 D06UXW Methoctramine free base NCGC00015626-01 UNII-NVJ76B897D BDBM50064176 L000857 N,N'-Bis(6-((2-methoxyphenyl)methylamino)hexyl)octane-1,8-diamine NCGC00015626-04 LS-187525 n,n'-bis{6-[(2-methoxybenzyl)amino]hexyl}octane-1,8-diamine NVJ76B897D AC1L1HFG GTPL327 N,N''''-Bis-[6-(2-methoxy-benzylamino)-hexyl]-octane-1,8-diamine NCGC00015626-02 ZINC3921860 [ Show all ]
Inchi Key	RPMBYDYUVKEZJA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3
PubChem CID	4108
ChEMBL	CHEMBL27673
IUPHAR	327
BindingDB	50064176
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	34.0 nM	PMID16250647	BindingDB,ChEMBL

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