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GPCR

Name	Adenosine receptor A2b
Species	Homo sapiens (Human)
Gene	ADORA2B
Synonym	adenosine receptor A2b A2BR A2B receptor A2b
Disease	Paroxysmal supraventricular tachycardia Non-insulin dependent diabetes Hypertension Herpes simplex virus infection Apnea Asthma [ Show all ]
Length	332
Amino acid sequence	MLLETQDALYVALELVIAALSVAGNVLVCAAVGTANTLQTPTNYFLVSLAAADVAVGLFAIPFAITISLGFCTDFYGCLFLACFVLVLTQSSIFSLLAVAVDRYLAICVPLRYKSLVTGTRARGVIAVLWVLAFGIGLTPFLGWNSKDSATNNCTEPWDGTTNESCCLVKCLFENVVPMSYMVYFNFFGCVLPPLLIMLVIYIKIFLVACRQLQRTELMDHSRTTLQREIHAAKSLAMIVGIFALCWLPVHAVNCVTLFQPAQGKNKPKWAMNMAILLSHANSVVNPIVYAYRNRDFRYTFHKIISRYLLCQADVKSGNGQAGVQPALGVGL
UniProt	P29275
Protein Data Bank	N/A
GPCR-HGmod model	P29275
3D structure model	This predicted structure model is from GPCR-EXP P29275.
BioLiP	N/A
Therapeutic Target Database	T86679
ChEMBL	CHEMBL255
IUPHAR	20
DrugBank	BE0000241

Ligand

Name	Xanthine amine congener
Molecular formula	C21H28N6O4
IUPAC name	N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
Molecular weight	428.493
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	2.7
Synonyms	GTPL404 N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide(XAC) NCGC00016097-02 PDSP2_000317 8-[4-[[[[(2-Aminoethyl)amino] carbonyl]methyl]oxy]phenyl]-1,3-dipropylxanthine D09HUM Lopac-X-103 N-(2-Aminoethyl)-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]-acetamide hydrochloride NCGC00094514-01 SR-01000075243 Xanthine amine congener, >=96% (HPLC) AC1L1KXN BDBM50207816 EU-0101279 N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide PDSP1_000319 XAC [3H]XAC 8-(4-(((2-(4-Aminophenylacetylamino)ethyl)carbonyl)methyl)oxy)phenyl-1,3-dipropylxanthine CHEMBL273094 GTPL432 N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide NCGC00016097-03 PDSP2_000443 Xanthine amine congener pound>>XAC 8-[4-[[[[(2-Aminoethyl)amino]carbonyl]methyl]oxy]phenyl]-1,3-dipropylxanthine D0H9BP Lopac0_001279 n-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1h-purin-8-yl)phenoxy]acetamide NCGC00094514-02 SR-01000075243-1 Xanthine, 8-[4-[(2-aminoethyl)aminocarbonyl]methoxyphenyl]-1,3-dipropyl AC1Q5PIP CCG-205352 FIQGIOAELHTLHM-UHFFFAOYSA-N N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide (xanthine amine congenere, XAC) NCGC00016097-01 PDSP1_000445 XAC(8-[4-[[[[(2-Aminoethyl)amino] carbonyl]methyl]oxy]phenyl]-1,3-dipropylxanthine [3H]xanthine amine congener 8-(4-((2-aminoethyl)aminocarbonylmethyloxy)phenyl)-1,3-dipropylxanthine CTK8G3788 L000963 N-(2-aminoethyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamide NCGC00016097-04 SCHEMBL1000686 Xanthine amine congener xac 3,7-diethyl-9-(4-(N-2-aminoethylcarboxamidomethoxy))phenylxanthine 96865-92-8 Acetamide, N-(2-aminoethyl)-2-(4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy)- DTXSID10242595 LP01279 N-(2-Aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)phenoxy]acetamide # Papaxac X-103 ZINC9210767 [ Show all ]
Inchi Key	FIQGIOAELHTLHM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
PubChem CID	5697
ChEMBL	CHEMBL273094
IUPHAR	404, 432
BindingDB	50207816
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
A2	12.5893 nM	PMID8937736	IUPHAR
Ki	1.58489 - 125.893 nM	PMID9459566, PMID10496952, PMID11266650, PMID11093773, PMID15194002, PMID10624567	IUPHAR
Ki	7.3 nM	PMID10496952	PDSP,BindingDB
Ki	7.75 nM	PMID10737749	BindingDB,ChEMBL
Ki	13.0 nM	PMID8937736	PDSP
Ki	48.0 nM	PMID11906291	BindingDB,ChEMBL

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