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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

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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

NameYohimbine
Molecular formulaC21H26N2O3
IUPAC namemethyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Molecular weight354.45
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP2.9
SynonymsYohimbin
Quebrachin
Quebrachine
146-48-5
Corynine
[ Show all ]
Inchi KeyBLGXFZZNTVWLAY-SCYLSFHTSA-N
Inchi IDInChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
PubChem CID8969
ChEMBLCHEMBL15245
IUPHAR102
BindingDB50013515, 50203564
DrugBankDB01392

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
N/A N/ADrugBank
EC508.5 nMPMID16562853BindingDB,ChEMBL
IC503.67 nMPMID19788200BindingDB
IC506.151 nMDrugMatrix in vitro pharmacology dataChEMBL
IC508.4 nMPMID23403082ChEMBL
Inhibition-5.0 %PMID23403082ChEMBL
Ki0.32 nMPMID1353247BindingDB
Ki0.42 nMPMID10762040ChEMBL
Ki0.42 nMPMID10762040BindingDB
Ki0.43 nMPMID7908054BindingDB
Ki0.44 nMPMID1353247, PMID1656026BindingDB
Ki0.5 nMPMID1353247BindingDB
Ki0.61 nMPMID7908054BindingDB
Ki0.630958 - 3.98108 nMPMID7996470, PMID1353247, PMID7908642IUPHAR
Ki0.65 nMPMID1353247, PMID1656026BindingDB
Ki0.71 nMPMID9400006BindingDB
Ki1.2 nMPMID9605427BindingDB
Ki1.4 nMPMID15911252ChEMBL
Ki1.6 nMPMID11408545, PMID6149136BindingDB
Ki1.8 nMPMID17257841BindingDB
Ki2.307 nMDrugMatrix in vitro pharmacology dataChEMBL
Ki2.5 nMPMID11132243BindingDB
Ki2.7 nMPMID6149136BindingDB
Ki3.1 nMPMID23403082, PMID10602703BindingDB,ChEMBL
Ki3.16 nMPMID10611634BindingDB
Ki3.5 nMPMID11408545BindingDB
Ki3.6 nMPMID7855217BindingDB
Ki3.71 nMPMID7996470BindingDB
Ki3.76 nMPMID7996470BindingDB
Ki6.3 nMPMID10611634BindingDB
Ki7.5 nMPMID7562902BindingDB,ChEMBL
Ki7.94 nMPMID10611634BindingDB
Ki132.0 nMPMID1656026BindingDB

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