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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

NameAc-PACAP27
Molecular formulaC144H226N40O40S
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-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-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
Molecular weight3189.69
Hydrogen bond acceptor47
Hydrogen bond donor46
XlogP-10.8
SynonymsBDBM50250058
Inchi KeyNQLJVBGXTTWURK-OXBCEKERSA-N
Inchi IDInChI=1S/C144H226N40O40S/c1-17-76(10)115(181-110(194)67-157-121(203)104(64-111(195)196)175-138(220)108(70-187)179-133(215)103(162-81(15)189)63-86-66-154-71-158-86)141(223)176-102(59-82-29-19-18-20-30-82)135(217)184-116(80(14)188)142(224)177-105(65-112(197)198)134(216)180-107(69-186)137(219)174-101(62-85-40-46-89(192)47-41-85)132(214)178-106(68-185)136(218)166-94(35-28-55-156-144(152)153)127(209)172-99(60-83-36-42-87(190)43-37-83)130(212)165-93(34-27-54-155-143(150)151)125(207)163-90(31-21-24-51-145)123(205)167-95(48-49-109(148)193)128(210)168-96(50-56-225-16)122(204)160-79(13)120(202)182-113(74(6)7)139(221)169-92(33-23-26-53-147)124(206)164-91(32-22-25-52-146)126(208)173-100(61-84-38-44-88(191)45-39-84)131(213)171-98(58-73(4)5)129(211)161-77(11)118(200)159-78(12)119(201)183-114(75(8)9)140(222)170-97(117(149)199)57-72(2)3/h18-20,29-30,36-47,66,71-80,90-108,113-116,185-188,190-192H,17,21-28,31-35,48-65,67-70,145-147H2,1-16H3,(H2,148,193)(H2,149,199)(H,154,158)(H,157,203)(H,159,200)(H,160,204)(H,161,211)(H,162,189)(H,163,207)(H,164,206)(H,165,212)(H,166,218)(H,167,205)(H,168,210)(H,169,221)(H,170,222)(H,171,213)(H,172,209)(H,173,208)(H,174,219)(H,175,220)(H,176,223)(H,177,224)(H,178,214)(H,179,215)(H,180,216)(H,181,194)(H,182,202)(H,183,201)(H,184,217)(H,195,196)(H,197,198)(H4,150,151,155)(H4,152,153,156)/t76-,77-,78-,79-,80+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,113-,114-,115-,116-/m0/s1
PubChem CID91935842
ChEMBLCHEMBL505046
IUPHARN/A
BindingDB50250058
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
EC509.7 nMPMID19413310BindingDB,ChEMBL
Emax96.3 %PMID19413310ChEMBL
IC508.2 nMPMID19413310BindingDB,ChEMBL

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