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GLASS

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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	MRS 1754
Molecular formula	C26H26N6O4
IUPAC name	N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
Molecular weight	486.532
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	4.9
Synonyms	A2B adenosine receptor antagonists (oral, asthma/diabetes), Clinical Data ATL-844 GTPL449 Lopac0_000729 N-(4-Cyano-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide(MRS-1754) NCGC00094075-01 [3H]-MRS1754 Acetamide,N-(4-cyanophenyl)-2-[4-(2,3,6,9-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]- B7173 D01QYQ HMS3268F13 MolPort-023-276-567 N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide SCHEMBL1222380 8-[4-[((4-Cyanophenyl)carbamoylmethyl)oxy]phenyl]-1,3-di(n-propyl)xanthine AOB5542 CCG-204814 EU-0100729 L000415 MRS1754 NCGC00015689-03 SR-01000076213-1 (4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl ester A2B adenosine receptor antagonists, Adenosine/Ortho-McNeil ATL-GW-22 CHEMBL273807 GTPL453 M 6316 N-(4-cyanophenyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamide NCGC00094075-02 [3H]MRS1754 AKOS024457276 BDBM50086170 D0NE5P HMS3373J21 NCGC00015689-01 SMR001230737 A2B adenosine receptor antagonists (oral, asthma/diabetes), Adenosine Therapeutics ATL-618 CHEBI:93269 EX-3306 Lopac-M-6316 N-(4-Cyano-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide NCGC00015689-04 ZINC4475274 264622-58-4 AC1O7G54 ATL-GW-8 CTK8E7916 HMS2230A06 MLS002153324 N-(4-Cyanophenyl)-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]-acetamide NCGC00094075-03 AKOS027427086 BRD-K72024482-001-01-3 DTXSID80424967 J-016440 MRS-1754 NCGC00015689-02 SR-01000076213 [ Show all ]
Inchi Key	AJBBEYXFRYFVNM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)
PubChem CID	6603931
ChEMBL	CHEMBL273807
IUPHAR	449, 453
BindingDB	50086170
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Kd	0.158 nM	PMID11266650	IUPHAR
Kd	1.13 nM	PMID19569717	BindingDB
Ki	1.58 nM	PMID11266650, PMID10737749	IUPHAR
Ki	1.97 nM	PMID26824742, PMID19569717, PMID10737749, PMID20537438, PMID11906291	BindingDB,ChEMBL
Ki	1.995 nM	PMID16392813	ChEMBL
Ki	2.0 nM	PMID16759111, PMID15664822, PMID26824742, PMID22148859, PMID16392813	BindingDB,ChEMBL
Ki	10.39 nM	PMID22703703	BindingDB,ChEMBL

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