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GPCR

NameSecretin receptor
SpeciesRattus norvegicus (Rat)
GeneSctr
SynonymSCT-R
secretin receptor
DiseaseN/A for non-human GPCRs
Length449
Amino acid sequenceMLSTMRPRLSLLLLRLLLLTKAAHTVGVPPRLCDVRRVLLEERAHCLQQLSKEKKGALGPETASGCEGLWDNMSCWPSSAPARTVEVQCPKFLLMLSNKNGSLFRNCTQDGWSETFPRPDLACGVNINNSFNERRHAYLLKLKVMYTVGYSSSLAMLLVALSILCSFRRLHCTRNYIHMHLFVSFILRALSNFIKDAVLFSSDDVTYCDAHKVGCKLVMIFFQYCIMANYAWLLVEGLYLHTLLAISFFSERKYLQAFVLLGWGSPAIFVALWAITRHFLENTGCWDINANASVWWVIRGPVILSILINFIFFINILRILMRKLRTQETRGSETNHYKRLAKSTLLLIPLFGIHYIVFAFSPEDAMEVQLFFELALGSFQGLVVAVLYCFLNGEVQLEVQKKWRQWHLQEFPLRPVAFNNSFSNATNGPTHSTKASTEQSRSIPRASII
UniProtP23811
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLN/A
IUPHAR252
DrugBankN/A

Ligand

NameBDBM81828
Molecular formulaC147H237N43O43S
IUPAC name4-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[2-[[2-[[5-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
Molecular weight3326.83
Hydrogen bond acceptor51
Hydrogen bond donor49
XlogP-16.6
SynonymsCAS_37221-79-7
VIP(4-28)
Inchi KeyVBUWHHLIZKOSMS-UHFFFAOYSA-N
Inchi IDInChI=1S/C147H237N43O43S/c1-18-75(12)115(142(229)180-96(56-72(6)7)131(218)183-104(145(232)233)63-110(155)200)188-139(226)106(68-192)185-134(221)101(62-109(154)199)177-130(217)95(55-71(4)5)174-132(219)97(58-81-37-41-84(195)42-38-81)175-125(212)88(33-23-26-49-149)167-123(210)89(34-24-27-50-150)171-140(227)113(73(8)9)186-118(205)76(13)164-121(208)93(47-53-234-17)170-127(214)92(45-46-107(152)197)169-122(209)87(32-22-25-48-148)166-124(211)90(35-28-51-161-146(156)157)168-129(216)94(54-70(2)3)173-126(213)91(36-29-52-162-147(158)159)172-143(230)116(78(15)193)189-136(223)98(59-82-39-43-85(196)44-40-82)176-133(220)100(61-108(153)198)178-135(222)103(65-112(203)204)182-144(231)117(79(16)194)190-137(224)99(57-80-30-20-19-21-31-80)181-141(228)114(74(10)11)187-119(206)77(14)165-128(215)102(64-111(201)202)179-138(225)105(67-191)184-120(207)86(151)60-83-66-160-69-163-83/h19-21,30-31,37-44,66,69-79,86-106,113-117,191-196H,18,22-29,32-36,45-65,67-68,148-151H2,1-17H3,(H2,152,197)(H2,153,198)(H2,154,199)(H2,155,200)(H,160,163)(H,164,208)(H,165,215)(H,166,211)(H,167,210)(H,168,216)(H,169,209)(H,170,214)(H,171,227)(H,172,230)(H,173,213)(H,174,219)(H,175,212)(H,176,220)(H,177,217)(H,178,222)(H,179,225)(H,180,229)(H,181,228)(H,182,231)(H,183,218)(H,184,207)(H,185,221)(H,186,205)(H,187,206)(H,188,226)(H,189,223)(H,190,224)(H,201,202)(H,203,204)(H,232,233)(H4,156,157,161)(H4,158,159,162)
PubChem CID91898389
ChEMBLN/A
IUPHAR1152
BindingDB81828
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
IC50600.0 nMPMID9437714IUPHAR

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