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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

NameCHEMBL419684
Molecular formulaC26H29ClN2O2
IUPAC name(R)-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methanol
Molecular weight436.98
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP5.4
Synonyms(R)-[2-(4-Chloro-phenyl)-6-methoxy-quinolin-4-yl]-(5-ethyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol
BDBM50290549
Inchi KeyKRRYXVSHQZNKGR-ICSOZYFDSA-N
Inchi IDInChI=1S/C26H29ClN2O2/c1-3-16-15-29-11-10-18(16)12-25(29)26(30)22-14-24(17-4-6-19(27)7-5-17)28-23-9-8-20(31-2)13-21(22)23/h4-9,13-14,16,18,25-26,30H,3,10-12,15H2,1-2H3/t16?,18?,25?,26-/m1/s1
PubChem CID10433192
ChEMBLCHEMBL419684
IUPHARN/A
BindingDB50290549
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC505500.0 nM, Bioorg. Med. Chem. Lett., (1997) 7:20:2673BindingDB,ChEMBL
IC505900.0 nM, Bioorg. Med. Chem. Lett., (1997) 7:20:2673BindingDB,ChEMBL

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