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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

NameCHEMBL402699
Molecular formulaC52H76N12O16
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
Molecular weight1125.25
Hydrogen bond acceptor17
Hydrogen bond donor15
XlogP-4.1
SynonymsBDBM50062169
YVPTNVGSAAF
Inchi KeyADMNTXLMQOPPLS-GYKWQRMCSA-N
Inchi IDInChI=1S/C52H76N12O16/c1-25(2)40(49(76)55-23-39(69)58-36(24-65)47(74)57-27(5)43(70)56-28(6)44(71)60-35(52(79)80)21-30-12-9-8-10-13-30)61-46(73)34(22-38(54)68)59-50(77)42(29(7)66)63-48(75)37-14-11-19-64(37)51(78)41(26(3)4)62-45(72)33(53)20-31-15-17-32(67)18-16-31/h8-10,12-13,15-18,25-29,33-37,40-42,65-67H,11,14,19-24,53H2,1-7H3,(H2,54,68)(H,55,76)(H,56,70)(H,57,74)(H,58,69)(H,59,77)(H,60,71)(H,61,73)(H,62,72)(H,63,75)(H,79,80)/t27-,28-,29+,33-,34-,35-,36-,37-,40-,41-,42-/m0/s1
PubChem CID44274039
ChEMBLCHEMBL402699
IUPHARN/A
BindingDB50062169
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
IC50<10000.0 nMPMID9438028BindingDB,ChEMBL

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