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
SpeciesGallus gallus (Chicken)
GeneADORA1
SynonymN/A
DiseaseN/A for non-human GPCRs
Length324
Amino acid sequenceMAQSVTAFQAAYISIEVLIALVSVPGNILVIWAVKMNQALRDATFCFIVSLAVADVAVGALVIPLAIIINIGPQTEFYSCLMMACPVLILTESSILALLAIAVDRYLRVKIPVRYKSVVTPRRAAVAIACCWIVSFLVGLTPMFGWNNLNKVLGTRDLNVSHSEFVIKCQFETVISMEYMVYFNFFVWVLPPLLLMLLIYLEVFNLIRTQLNKKVSSSSNDPQKYYGKELKIAKSLALVLFLFALSWLPLHILNCITLFCPSCKTPHILTYIAIFLTHGNSAMNPIVYAFRIKKFRTAFLQIWNQYFCCKTNKSSSSSTAETVN
UniProtP49892
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2114
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL607666
Molecular formulaC18H21N5O4
IUPAC name(3R,4S,5R)-2-[6-(3-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Molecular weight371.397
Hydrogen bond acceptor8
Hydrogen bond donor4
XlogP2.0
SynonymsBDBM50367498
Inchi KeyGRUMNHDNZLNMIX-PZGKNFOESA-N
Inchi IDInChI=1S/C18H21N5O4/c1-2-10-4-3-5-11(6-10)22-16-13-17(20-8-19-16)23(9-21-13)18-15(26)14(25)12(7-24)27-18/h3-6,8-9,12,14-15,18,24-26H,2,7H2,1H3,(H,19,20,22)/t12-,14-,15-,18?/m1/s1
PubChem CID46877016
ChEMBLCHEMBL607666
IUPHARN/A
BindingDB50367498
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC5025.3 nMPMID3572985BindingDB,ChEMBL

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