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

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-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 WDL-RF ATPbind DockRMSD DeepMSA

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

You can:

GPCR

NameAlpha-2A adrenergic receptor
SpeciesHomo sapiens (Human)
GeneADRA2A
Synonymalpha2A-AR
Adra-2a
Alpha-2A adrenoreceptor
Alpha-2 adrenergic receptor subtype C10
Alpha-2AAR
[ Show all ]
DiseaseAttention deficit hyperactivity disorder
Pain
Sexual dysfunction
Length450
Amino acid sequenceMGSLQPDAGNASWNGTEAPGGGARATPYSLQVTLTLVCLAGLLMLLTVFGNVLVIIAVFTSRALKAPQNLFLVSLASADILVATLVIPFSLANEVMGYWYFGKAWCEIYLALDVLFCTSSIVHLCAISLDRYWSITQAIEYNLKRTPRRIKAIIITVWVISAVISFPPLISIEKKGGGGGPQPAEPRCEINDQKWYVISSCIGSFFAPCLIMILVYVRIYQIAKRRTRVPPSRRGPDAVAAPPGGTERRPNGLGPERSAGPGGAEAEPLPTQLNGAPGEPAPAGPRDTDALDLEESSSSDHAERPPGPRRPERGPRGKGKARASQVKPGDSLPRRGPGATGIGTPAAGPGEERVGAAKASRWRGRQNREKRFTFVLAVVIGVFVVCWFPFFFTYTLTAVGCSVPRTLFKFFFWFGYCNSSLNPVIYTIFNHDFRRAFKKILCRGDRKRIV
UniProtP08913
Protein Data BankN/A
GPCR-HGmod modelP08913
3D structure modelThis predicted structure model is from GPCR-EXP P08913.
BioLiPN/A
Therapeutic Target DatabaseT11448
ChEMBLCHEMBL1867
IUPHAR25
DrugBankBE0000289

Ligand

NameCHEMBL150161
Molecular formulaC20H21ClFNO2
IUPAC name4-[3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
Molecular weight361.841
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP2.9
Synonyms(+)-4-(3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one
(+)-4-{3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl}-1-(4-fluorophenyl)butan-1-one
(-)-4-(3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one
(-)-4-{3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl}-1-(4-fluorophenyl)butan-1-one
4-(3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one
[ Show all ]
Inchi KeyBETHXCLHMRGYBW-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H21ClFNO2/c21-17-7-5-16(6-8-17)20(25)11-13-23(14-20)12-1-2-19(24)15-3-9-18(22)10-4-15/h3-10,25H,1-2,11-14H2
PubChem CID9906978
ChEMBLCHEMBL150161
IUPHARN/A
BindingDB50185474
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki2239.0 nMPMID16621538BindingDB,ChEMBL
Ki5817.0 nMPMID16621538ChEMBL

yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218