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 A3
SpeciesOryctolagus cuniculus (Rabbit)
GeneADORA3
SynonymN/A
DiseaseN/A for non-human GPCRs
Length319
Amino acid sequenceMPDNSTTLFLAIRASYIVFEIVIGVCAVVGNVLVIWVIKLNPSLKTTTFYFIFSLALADIAVGFLVMPLAIVISLGITIGFYSCLVMSCLLLVFTHASIMSLLAIAVDRYLRVKLTVRYRRVTTQRRIWLALGLCWVVSLLVGFTPMFGWNMKPTLESARNYSDFQCKFDSVIPMEYMVFFSFFTWILIPLLLMCALYVYIFYIIRNKLVQSFSSFKETGAFYRREFKTAKSLFLVLALFAGCWLPLSIINCVTYFKCKVPDVVLLVGILLSHANSMMNPIVYACKIQKFKETYLLIFKARVTCQPSDSLDPSSEQNSE
UniProtO02667
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2603
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL3679387
Molecular formulaC22H26IN5O5
IUPAC name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2R)-2-[(3-iodophenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
Molecular weight567.384
Hydrogen bond acceptor9
Hydrogen bond donor4
XlogP2.6
SynonymsSCHEMBL12193034
US8501708, 32
BDBM99208
Inchi KeyHZBFCOYWEGAJGZ-HFALVTKESA-N
Inchi IDInChI=1S/C22H26IN5O5/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 CID58455962
ChEMBLCHEMBL3679387
IUPHARN/A
BindingDB99208
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Ki3380.0 nM, NoneBindingDB,ChEMBL

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