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GPCR

NameAlpha-2B adrenergic receptor
SpeciesHomo sapiens (Human)
GeneADRA2B
Synonymalpha2-C2
alpha2B
alpha2B-adrenoceptor
Alpha-2BAR
alpha-2B adrenoreceptor
[ Show all ]
DiseaseNeuropathic pain
Alcohol use disorders
Length450
Amino acid sequenceMDHQDPYSVQATAAIAAAITFLILFTIFGNALVILAVLTSRSLRAPQNLFLVSLAAADILVATLIIPFSLANELLGYWYFRRTWCEVYLALDVLFCTSSIVHLCAISLDRYWAVSRALEYNSKRTPRRIKCIILTVWLIAAVISLPPLIYKGDQGPQPRGRPQCKLNQEAWYILASSIGSFFAPCLIMILVYLRIYLIAKRSNRRGPRAKGGPGQGESKQPRPDHGGALASAKLPALASVASAREVNGHSKSTGEKEEGETPEDTGTRALPPSWAALPNSGQGQKEGVCGASPEDEAEEEEEEEEEEEECEPQAVPVSPASACSPPLQQPQGSRVLATLRGQVLLGRGVGAIGGQWWRRRAQLTREKRFTFVLAVVIGVFVLCWFPFFFSYSLGAICPKHCKVPHGLFQFFFWIGYCNSSLNPVIYTIFNQDFRRAFRRILCRPWTQTAW
UniProtP18089
Protein Data BankN/A
GPCR-HGmod modelP18089
3D structure modelThis predicted structure model is from GPCR-EXP P18089.
BioLiPN/A
Therapeutic Target DatabaseT41580
ChEMBLCHEMBL1942
IUPHAR26
DrugBankBE0000572

Ligand

NameCHEMBL555190
Molecular formulaC45H58N6O4
IUPAC name(1S,15R,18S,19R,20S)-18-hydroxy-N-[5-[[(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carbonyl]amino]pentyl]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide
Molecular weight746.997
Hydrogen bond acceptor6
Hydrogen bond donor6
XlogP5.5
Synonyms1N-{5-[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]pentyl}-2-hydroxy-(1R,2S,4aR,13bS,14aS)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquino[3, ;dihydrochloride
CHEMBL1195716
BDBM50087154
N,N'-Pentamethylenebis(17alpha-hydroxyyohimban-16alpha-carboxamide)
Inchi KeyBHZYDNYEQNZRJY-FPGXKDDPSA-N
Inchi IDInChI=1S/C45H58N6O4/c52-38-14-12-26-24-50-20-16-30-28-8-2-4-10-34(28)48-42(30)36(50)22-32(26)40(38)44(54)46-18-6-1-7-19-47-45(55)41-33-23-37-43-31(29-9-3-5-11-35(29)49-43)17-21-51(37)25-27(33)13-15-39(41)53/h2-5,8-11,26-27,32-33,36-41,48-49,52-53H,1,6-7,12-25H2,(H,46,54)(H,47,55)/t26-,27-,32-,33-,36-,37-,38-,39-,40+,41+/m0/s1
PubChem CID10350094
ChEMBLN/A
IUPHARN/A
BindingDB50087154
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
Ki134.0 nMPMID10762040BindingDB

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