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

You can:

GPCR

NameAdenosine receptor A1
SpeciesOryctolagus cuniculus (Rabbit)
GeneADORA1
SynonymN/A
DiseaseN/A for non-human GPCRs
Length328
Amino acid sequenceMPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPETYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKAVVTPRRAAVAIAGCWILSLVVGLTPMFGWNNLREVQRAWAANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRRQLSKKASASSGDPHKYYGKELKIAKSLALILFLFALSWLPLHILNCVTLFCPSCQKPSILVYTAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCRPAPAGDGDEDLPEEKPND
UniProtP34970
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3947
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL3679384
Molecular formulaC22H26FN5O5
IUPAC name(2R,3R,4S,5R)-2-[6-[[(2R)-2-[(3-fluorophenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Molecular weight459.478
Hydrogen bond acceptor10
Hydrogen bond donor4
XlogP2.0
SynonymsUS8501708, 29
BDBM99205
SCHEMBL12193027
Inchi KeyCYHRDMKKFSGMNK-HFALVTKESA-N
Inchi IDInChI=1S/C22H26FN5O5/c23-13-4-1-3-12(7-13)9-32-15-6-2-5-14(15)27-20-17-21(25-10-24-20)28(11-26-17)22-19(31)18(30)16(8-29)33-22/h1,3-4,7,10-11,14-16,18-19,22,29-31H,2,5-6,8-9H2,(H,24,25,27)/t14?,15-,16-,18-,19-,22-/m1/s1
PubChem CID58455974
ChEMBLCHEMBL3679384
IUPHARN/A
BindingDB99205
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Ki2.28 nM, NoneBindingDB,ChEMBL

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