Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Adenosine receptor A2a
Species	Cavia porcellus (Guinea pig)
Gene	ADORA2A
Synonym	N/A
Disease	N/A for non-human GPCRs
Length	409
Amino acid sequence	MSSSVYITVELVIAVLAILGNVLVCWAVWINSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLTITIDRYIAIRIPLRYNGLVTCTRAKGIIAICWVLSFAIGLTPMLGWNNCSQPKGDKNHSESCDEGQVTCLFEDVVPMNYMVYYNFFAFVLVPLLLMLGIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHPAKSLAIIVGLFALCCLPLNIINCFTFFCPECDHAPPWLMYLTIILSHGNSVVNPLIYAYRIREFRQTFRKIIRSHILRRRELFKAGGTSARASAAHSPEGEQVSLRLNGHPPGVWANGSALRPEQRPNGYVLGLVSGRSAQRSHGDASLSDVELLSHEHKGTCPESPSLEDPPAHGGAGVS
UniProt	P46616
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2605
IUPHAR	N/A
DrugBank	N/A

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	7-(beta-Chloroethyl)theophylline BDBM50025584 CCG-39948 DTXSID80207510 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-(2-Chloroethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione AB00053252-09 BRD-K52592505-001-02-4 CHEMBL23903 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-(beta-Chlorethyl)theophylline AE-641/00846053 C-30389 DB-053265 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-(Chloroethyl)theophylline Benaphyllin CHEBI:107641 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 AC1L1CG0 BRN 0251755 Chloroethyltheophylline (Related) 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 7-(beta-CHLOROETHYL)-THEOPHYLLINE AKOS005459325 CC-23016 DivK1c_006887 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-CHLOROETHYLTHEOPHYLLINE beta-Chloroethyltheophylline 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-(2-Chloroethyl)theophylline, 97% AC1Q3ZGU BSPBio_002779 CTK5A8880 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 [ 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	4500.0 nM	PMID3806581	BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417