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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 44566171
Molecular formulaC144H226N40O38S
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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
Molecular weight3157.69
Hydrogen bond acceptor46
Hydrogen bond donor46
XlogP-9.0
SynonymsN/A
Inchi KeyHTWRPXQYXNCFFL-GUCBNHGKSA-N
Inchi IDInChI=1S/C144H226N40O38S/c1-16-77(10)115(180-110(192)69-158-121(201)104(66-111(193)194)175-137(217)108-36-28-57-184(108)142(222)90(148)65-86-68-155-72-159-86)140(220)176-103(61-82-29-18-17-19-30-82)134(214)183-116(81(14)187)141(221)177-105(67-112(195)196)133(213)179-107(71-186)136(216)174-102(64-85-41-47-89(190)48-42-85)132(212)178-106(70-185)135(215)166-95(35-27-56-157-144(153)154)127(207)172-100(62-83-37-43-87(188)44-38-83)130(210)165-94(34-26-55-156-143(151)152)125(205)163-91(31-20-23-52-145)123(203)167-96(49-50-109(149)191)128(208)168-97(51-58-223-15)122(202)161-80(13)120(200)181-113(75(6)7)138(218)169-93(33-22-25-54-147)124(204)164-92(32-21-24-53-146)126(206)173-101(63-84-39-45-88(189)46-40-84)131(211)171-99(60-74(4)5)129(209)162-78(11)118(198)160-79(12)119(199)182-114(76(8)9)139(219)170-98(117(150)197)59-73(2)3/h17-19,29-30,37-48,68,72-81,90-108,113-116,185-190H,16,20-28,31-36,49-67,69-71,145-148H2,1-15H3,(H2,149,191)(H2,150,197)(H,155,159)(H,158,201)(H,160,198)(H,161,202)(H,162,209)(H,163,205)(H,164,204)(H,165,210)(H,166,215)(H,167,203)(H,168,208)(H,169,218)(H,170,219)(H,171,211)(H,172,207)(H,173,206)(H,174,216)(H,175,217)(H,176,220)(H,177,221)(H,178,212)(H,179,213)(H,180,192)(H,181,200)(H,182,199)(H,183,214)(H,193,194)(H,195,196)(H4,151,152,156)(H4,153,154,157)/t77-,78-,79-,80-,81+,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 CID44566171
ChEMBLCHEMBL526860
IUPHARN/A
BindingDB50250082
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
IC50268.0 nMPMID19413310BindingDB,ChEMBL

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