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GPCR

NameCalcitonin gene-related peptide type 1 receptor
SpeciesHomo sapiens (Human)
GeneCALCRL
SynonymCRLR
CLR (unofficial abbreviation in common use)
CGRP type 1 receptor
Calcitonin receptor-like receptor
DiseaseMigraine; Cluster headaches
Migraine
Length461
Amino acid sequenceMEKKCTLNFLVLLPFFMILVTAELEESPEDSIQLGVTRNKIMTAQYECYQKIMQDPIQQAEGVYCNRTWDGWLCWNDVAAGTESMQLCPDYFQDFDPSEKVTKICDQDGNWFRHPASNRTWTNYTQCNVNTHEKVKTALNLFYLTIIGHGLSIASLLISLGIFFYFKSLSCQRITLHKNLFFSFVCNSVVTIIHLTAVANNQALVATNPVSCKVSQFIHLYLMGCNYFWMLCEGIYLHTLIVVAVFAEKQHLMWYYFLGWGFPLIPACIHAIARSLYYNDNCWISSDTHLLYIIHGPICAALLVNLFFLLNIVRVLITKLKVTHQAESNLYMKAVRATLILVPLLGIEFVLIPWRPEGKIAEEVYDYIMHILMHFQGLLVSTIFCFFNGEVQAILRRNWNQYKIQFGNSFSNSEALRSASYTVSTISDGPGYSHDCPSEHLNGKSIHDIENVLLKPENLYN
UniProtQ16602
Protein Data Bank3n7r, 6e3y, 6d1u, 5v6y, 4rwg, 4rwf, 3n7s
GPCR-HGmod modelQ16602
3D structure modelThis structure is from PDB ID 3n7r.
BioLiPBL0314647, BL0314642, BL0314643,BL0314645,BL0314648, BL0314644,BL0314646,BL0314649, BL0403127,BL0403130,BL0403133,, BL0403128,BL0403131,BL0403134,, BL0403129,BL0403132,BL0403135,, BL0425957,BL0425959,BL0425961, BL0425958,BL0425960,BL0425962, BL0427207,BL0427208, BL0314641, BL0183084, BL0183083, BL0183080, BL0183079
Therapeutic Target DatabaseT32262
ChEMBLCHEMBL3798
IUPHARN/A
DrugBankBE0009009

Ligand

NameCHEMBL376719
Molecular formulaC60H82N12O14
IUPAC name(3S)-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
Molecular weight1195.39
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-0.8
SynonymsBDBM50422946
[Asp31,Pro34,Phe35]CGRP(27-37)
Inchi KeyBAYUFTCZBUGKHJ-KTHKGSMISA-N
Inchi IDInChI=1S/C60H82N12O14/c1-33(2)48(68-55(81)43(31-47(75)76)67-59(85)50(36(6)73)70-57(83)45-25-17-27-72(45)60(86)49(34(3)4)69-53(79)40(61)28-37-18-10-7-11-19-37)58(84)63-32-46(74)71-26-16-24-44(71)56(82)66-42(30-39-22-14-9-15-23-39)54(80)64-35(5)52(78)65-41(51(62)77)29-38-20-12-8-13-21-38/h7-15,18-23,33-36,40-45,48-50,73H,16-17,24-32,61H2,1-6H3,(H2,62,77)(H,63,84)(H,64,80)(H,65,78)(H,66,82)(H,67,85)(H,68,81)(H,69,79)(H,70,83)(H,75,76)/t35-,36+,40-,41-,42-,43-,44-,45-,48-,49-,50-/m0/s1
PubChem CID11434781
ChEMBLCHEMBL376719
IUPHARN/A
BindingDB50422946
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
IC50707.95 nMPMID17319653ChEMBL
IC50708.0 nMPMID17319653BindingDB
Inhibition68.0 %PMID17319653ChEMBL

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