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GPCR

NamePituitary adenylate cyclase-activating polypeptide type I receptor
SpeciesHomo sapiens (Human)
GeneADCYAP1R1
SynonymPACAPR1
pituitary adenylate cyclase activating polypeptide 1 receptor (1)
PACAP1-R
PACAP-R1
PACAP-R-1
[ Show all ]
DiseaseN/A
Length468
Amino acid sequenceMAGVVHVSLAALLLLPMAPAMHSDCIFKKEQAMCLEKIQRANELMGFNDSSPGCPGMWDNITCWKPAHVGEMVLVSCPELFRIFNPDQVWETETIGESDFGDSNSLDLSDMGVVSRNCTEDGWSEPFPHYFDACGFDEYESETGDQDYYYLSVKALYTVGYSTSLVTLTTAMVILCRFRKLHCTRNFIHMNLFVSFMLRAISVFIKDWILYAEQDSNHCFISTVECKAVMVFFHYCVVSNYFWLFIEGLYLFTLLVETFFPERRYFYWYTIIGWGTPTVCVTVWATLRLYFDDTGCWDMNDSTALWWVIKGPVVGSIMVNFVLFIGIIVILVQKLQSPDMGGNESSIYLRLARSTLLLIPLFGIHYTVFAFSPENVSKRERLVFELGLGSFQGFVVAVLYCFLNGEVQAEIKRKWRSWKVNRYFAVDFKHRHPSLASSGVNGGTQLSILSKSSSQIRMSGLPADNLAT
UniProtP41586
Protein Data Bank3n94
GPCR-HGmod modelP41586
3D structure modelThis structure is from PDB ID 3n94.
BioLiPBL0183307
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL5399
IUPHAR370
DrugBankN/A

Ligand

NameCID 44566147
Molecular formulaC143H226N40O39S
IUPAC name(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Molecular weight3161.68
Hydrogen bond acceptor47
Hydrogen bond donor47
XlogP-10.2
SynonymsN/A
Inchi KeyQMOGODXNDNGMCZ-GIJPRFPSSA-N
Inchi IDInChI=1S/C143H226N40O39S/c1-17-76(10)114(180-109(192)67-157-121(202)102(64-110(193)194)174-135(216)105(68-184)177-120(201)89(147)63-85-66-154-71-158-85)139(220)176-104(62-81-29-19-18-20-30-81)141(222)183(15)115(80(14)187)140(221)175-103(65-111(195)196)133(214)179-107(70-186)136(217)173-101(61-84-40-46-88(190)47-41-84)132(213)178-106(69-185)134(215)165-94(35-28-55-156-143(152)153)127(208)171-99(59-82-36-42-86(188)43-37-82)130(211)164-93(34-27-54-155-142(150)151)125(206)162-90(31-21-24-51-144)123(204)166-95(48-49-108(148)191)128(209)167-96(50-56-223-16)122(203)160-79(13)119(200)181-112(74(6)7)137(218)168-92(33-23-26-53-146)124(205)163-91(32-22-25-52-145)126(207)172-100(60-83-38-44-87(189)45-39-83)131(212)170-98(58-73(4)5)129(210)161-77(11)117(198)159-78(12)118(199)182-113(75(8)9)138(219)169-97(116(149)197)57-72(2)3/h18-20,29-30,36-47,66,71-80,89-107,112-115,184-190H,17,21-28,31-35,48-65,67-70,144-147H2,1-16H3,(H2,148,191)(H2,149,197)(H,154,158)(H,157,202)(H,159,198)(H,160,203)(H,161,210)(H,162,206)(H,163,205)(H,164,211)(H,165,215)(H,166,204)(H,167,209)(H,168,218)(H,169,219)(H,170,212)(H,171,208)(H,172,207)(H,173,217)(H,174,216)(H,175,221)(H,176,220)(H,177,201)(H,178,213)(H,179,214)(H,180,192)(H,181,200)(H,182,199)(H,193,194)(H,195,196)(H4,150,151,155)(H4,152,153,156)/t76-,77-,78-,79-,80+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,112-,113-,114-,115-/m0/s1
PubChem CID44566147
ChEMBLCHEMBL526328
IUPHARN/A
BindingDB50250056
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
EC502120.0 nMPMID19413310BindingDB,ChEMBL
Emax35.4 %PMID19413310ChEMBL
IC502040.0 nMPMID19413310BindingDB,ChEMBL

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