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GPCR

NameAlpha-1B adrenergic receptor
SpeciesMesocricetus auratus (Golden hamster)
GeneADRA1B
SynonymAlpha-1B adrenoceptor
Alpha-1B adrenoreceptor
DiseaseN/A for non-human GPCRs
Length515
Amino acid sequenceMNPDLDTGHNTSAPAQWGELKDANFTGPNQTSSNSTLPQLDVTRAISVGLVLGAFILFAIVGNILVILSVACNRHLRTPTNYFIVNLAIADLLLSFTVLPFSATLEVLGYWVLGRIFCDIWAAVDVLCCTASILSLCAISIDRYIGVRYSLQYPTLVTRRKAILALLSVWVLSTVISIGPLLGWKEPAPNDDKECGVTEEPFYALFSSLGSFYIPLAVILVMYCRVYIVAKRTTKNLEAGVMKEMSNSKELTLRIHSKNFHEDTLSSTKAKGHNPRSSIAVKLFKFSREKKAAKTLGIVVGMFILCWLPFFIALPLGSLFSTLKPPDAVFKVVFWLGYFNSCLNPIIYPCSSKEFKRAFMRILGCQCRSGRRRRRRRRLGACAYTYRPWTRGGSLERSQSRKDSLDDSGSCMSGSQRTLPSASPSPGYLGRGAQPPLELCAYPEWKSGALLSLPEPPGRRGRLDSGPLFTFKLLGEPESPGTEGDASNGGCDATTDLANGQPGFKSNMPLAPGHF
UniProtP18841
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3122
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL41444
Molecular formulaC25H24ClN3O3S
IUPAC name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-chloro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
Molecular weight481.995
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP4.8
Synonyms3-[2-[[(3aR,9bR)-6-Methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole]-2-yl]ethyl]-8-chloro[1]benzothieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
BDBM50087496
8-Chloro-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-benzo[4,5]thieno[3,2-d]pyrimidine-2,4-dione
Inchi KeyOGKGHTJVLKHAMN-IFXJQAMLSA-N
Inchi IDInChI=1S/C25H24ClN3O3S/c1-32-20-4-2-3-16-17(20)7-5-14-12-28(13-19(14)16)9-10-29-24(30)23-22(27-25(29)31)18-11-15(26)6-8-21(18)33-23/h2-4,6,8,11,14,19H,5,7,9-10,12-13H2,1H3,(H,27,31)/t14-,19+/m0/s1
PubChem CID10553935
ChEMBLCHEMBL41444
IUPHARN/A
BindingDB50087496
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki1.91 nMPMID10780916BindingDB,ChEMBL

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