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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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Go to the ligand page and check other GPCRs which it interacts with.
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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-(3-Chloropropyl)theophylline
Molecular formula	C10H13ClN4O2
IUPAC name	7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
Molecular weight	256.69
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	0.4
Synonyms	(Chloro-3 propyl)-7 theophylline [French] 7-(3-chloropropyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione A15451 DTXSID90182066 2770-66-3 7-(3-Chloropropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione ACM2770663 MORVOYPJRATMRS-UHFFFAOYSA-N 7-(3-chloro-propan-1-yl)-theophylline 7-(chloropropyl)-theophylline CHEMBL67323 1H-Purine-2,6-dione, 3,7-dihydro-7-(3-chloropropyl)-1,3-dimethyl- 7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione AC1L2Q01 EINECS 220-462-9 3,7-Dihydro-7-(3-chloropropyl)-1,3-dimethyl-1H-purine-2,6-dione 7-(3-Chloropropyl)-theophylline BDBM50113244 SCHEMBL10654215 (Chloro-3 propyl)-7 theophylline 7-(3-Chloro-propyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione 7-(gamma-Chloropropyl)theophylline CTK4G0167 1H-Purine-2,6-dione,7-(3-chloropropyl)-3,7-dihydro-1,3-dimethyl- 7-(3-chloropropyl)-1,3-dimethylxanthine AC1Q6LEM LS-126662 Theophylline, 7-(3-chloropropyl)- [ Show all ]
Inchi Key	MORVOYPJRATMRS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C10H13ClN4O2/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)5-3-4-11/h6H,3-5H2,1-2H3
PubChem CID	76011
ChEMBL	CHEMBL67323
IUPHAR	N/A
BindingDB	50113244
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	5620.0 nM	PMID12014951	ChEMBL
Ki	5620.0 nM	PMID12014951	BindingDB

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