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GPCR

NameNeuropeptide S receptor
SpeciesMus musculus (Mouse)
GeneNpsr1
Synonymvasopressin receptor-related receptor 1
PGR14
NPS receptor
GPR154
G-protein coupled receptor PGR14
[ Show all ]
DiseaseN/A for non-human GPCRs
Length371
Amino acid sequenceMPANLTEGSFHANQTVPMLDSSPVACTEIVTFTEALVAEEWGSFYSSFKTEQLITLWVLFVVTIVGNSVVLFSTCRRKRKSRMTFFVTQLAITDSFTGLINILTDIIWRFTGDFMAPDLVCRVVRYLQVVLLYASTYVLVSLSIDRYHAIVYPMKFLQGEKQAKVLIGIAWSLSFLFSIPTLIIFGKRTLSNGEVQCWALWPDDSYWTPYMTIVAFLVYFIPLAIISVIYGLVIRTIWMKSKTHETVISNCSDGKLCCSYNRGLISKAKIKAIKYSIVIILAFICCWSPYFLFDILDNFNVLPDTKERFYASVIIQNLPALNSAINPLIYCIFSSSICSPCKMQRSQDSRMTYRERSERHEMQILSKPEFI
UniProtQ8BZP8
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL5497
IUPHAR302
DrugBankN/A

Ligand

NameCHEMBL525809
Molecular formulaC97H163N31O28S
IUPAC name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
Molecular weight2243.62
Hydrogen bond acceptor35
Hydrogen bond donor37
XlogP-11.9
SynonymsBDBM50412701
Inchi KeyAXLGLLFRXRTAQV-COTJFZOGSA-N
Inchi IDInChI=1S/C97H163N31O28S/c1-50(2)41-65(121-89(149)68(44-72(103)135)123-82(142)62(31-22-39-109-97(106)107)118-87(147)66(120-79(139)57(101)47-129)42-55-23-11-9-12-24-55)90(150)127-75(51(3)4)92(152)110-46-74(137)126-76(53(6)132)93(153)111-45-73(136)113-64(34-40-157-8)85(145)115-59(28-16-19-36-99)81(141)116-60(29-17-20-37-100)86(146)128-77(54(7)133)94(154)124-69(48-130)91(151)122-67(43-56-25-13-10-14-26-56)88(148)119-63(32-33-71(102)134)84(144)117-61(30-21-38-108-96(104)105)80(140)112-52(5)78(138)114-58(27-15-18-35-98)83(143)125-70(49-131)95(155)156/h9-14,23-26,50-54,57-70,75-77,129-133H,15-22,27-49,98-101H2,1-8H3,(H2,102,134)(H2,103,135)(H,110,152)(H,111,153)(H,112,140)(H,113,136)(H,114,138)(H,115,145)(H,116,141)(H,117,144)(H,118,147)(H,119,148)(H,120,139)(H,121,149)(H,122,151)(H,123,142)(H,124,154)(H,125,143)(H,126,137)(H,127,150)(H,128,146)(H,155,156)(H4,104,105,108)(H4,106,107,109)/t52-,53+,54+,57-,58-,59-,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,75-,76-,77-/m0/s1
PubChem CID25193411
ChEMBLCHEMBL525809
IUPHARN/A
BindingDB50412701
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
EC502.239 nMPMID19113861ChEMBL
EC502.24 nMPMID19113861BindingDB
Emax118.0 %PMID19113861ChEMBL
pKb7.44 -PMID19113861ChEMBL

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