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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 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	7-(2-Chloroethyl)theophylline
Molecular formula	C9H11ClN4O2
IUPAC name	7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
Molecular weight	242.663
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	0.1
Synonyms	I14-94190 KM0242 NSC-337614 Spectrum2_001817 UNII-Y7202UN6B7 7-(2-chloroethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 7-(beta-Chlorethyl)theophylline AE-641/00846053 C-30389 DB-053265 EINECS 227-553-2 KBio2_005008 MCULE-9073649637 SBB005578 1H-Purine-2, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl- Spectrum5_001734 7-(.beta.-Chloroethyl)theophylline ZB000216 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione 7-(Chloroethyl)theophylline Benaphyllin CHEBI:107641 GS-6128 KBioGR_001699 NCGC00178475-01 SPBio_001833 1H-Purine-2,6-dione,7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl- STK526074 7-(2-chloroethyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione AC1L1CG0 BRN 0251755 Chloroethyltheophylline (Related) KBio1_001831 KS-0000137C NSC337614 .beta.-Chloroethyltheophylline Spectrum3_001020 5878-61-5 WLN: T56 BN DN FNVNVJ B2G F1 H1 7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione 7-(beta-CHLOROETHYL)-THEOPHYLLINE AKOS005459325 CC-23016 DivK1c_006887 Eupnophile KBio2_007576 MLS001048889 SCHEMBL515987 1H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl- Spectrum_001908 7-(2-Chloro-ethyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione ZINC999 7-(2-Chloroethyl)-1,3-dimethylxanthine 7-CHLOROETHYLTHEOPHYLLINE beta-Chloroethyltheophylline HMS2268J18 KBioSS_002446 NSC 337614 SpecPlus_000791 4-26-00-02346 (Beilstein Handbook Reference) Theophylline, 7-(2-chloroethyl)- 7-(2-Chloroethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione 7-(2-Chloroethyl)theophylline, 97% AC1Q3ZGU BSPBio_002779 CTK5A8880 KBio2_002440 LS-149448 QCIARNIKNKKHFH-UHFFFAOYSA-N 1,3-Dimethyl-7-( beta-chloroethyl)xanthine Spectrum4_001150 7-(.beta.-Chlorethyl)theophylline Y7202UN6B7 7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione # 7-(beta-Chloroethyl)theophylline BDBM50025584 CCG-39948 DTXSID80207510 FT-0635895 KBio3_001999 MolPort-000-707-416 SMR000387086 1H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl- (9CI) ST50298839 7-(2-Chloroethyl)-1,3-dimethyl-(1H,3H)-purine-2,6-dione 7-(2-Chloroethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione AB00053252-09 BRD-K52592505-001-02-4 CHEMBL23903 [ Show all ]
Inchi Key	QCIARNIKNKKHFH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
PubChem CID	1882
ChEMBL	CHEMBL23903
IUPHAR	N/A
BindingDB	50025584
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	1390.0 nM	PMID12014951	BindingDB,ChEMBL

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