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

NameCHEMBL554019
Molecular formulaC50H68N6O4
IUPAC name(1S,15R,18S,19R,20S)-18-hydroxy-N-[10-[[(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carbonyl]amino]decyl]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide
Molecular weight817.132
Hydrogen bond acceptor6
Hydrogen bond donor6
XlogP8.0
SynonymsCHEMBL1195197
BDBM50087151
N,N'-Decamethylenebis(17alpha-hydroxyyohimban-16alpha-carboxamide)
1N-{10-[2-hydroxy-(1R,2S,4aR,13bS,14aS)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquino[3,2-a]b-carbolin-1-ylcarboxamido]decyl}-2-hydroxy-(1R,2S,4aR,13bS,14aS)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquino[3, ;dihydrochloride
Inchi KeyATDRGNLOJPZRDO-PMRKYLCGSA-N
Inchi IDInChI=1S/C50H68N6O4/c57-43-19-17-31-29-55-25-21-35-33-13-7-9-15-39(33)53-47(35)41(55)27-37(31)45(43)49(59)51-23-11-5-3-1-2-4-6-12-24-52-50(60)46-38-28-42-48-36(34-14-8-10-16-40(34)54-48)22-26-56(42)30-32(38)18-20-44(46)58/h7-10,13-16,31-32,37-38,41-46,53-54,57-58H,1-6,11-12,17-30H2,(H,51,59)(H,52,60)/t31-,32-,37-,38-,41-,42-,43-,44-,45+,46+/m0/s1
PubChem CID10056237
ChEMBLN/A
IUPHARN/A
BindingDB50087151
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Ki0.39 nMPMID10762040BindingDB

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