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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

NameCHEMBL1770729
Molecular formulaC31H34F2N6O4
IUPAC nameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methyloxolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
Molecular weight592.648
Hydrogen bond acceptor8
Hydrogen bond donor2
XlogP2.4
SynonymsSCHEMBL12219772
BDBM50342639
N-((6S,9R)-6-(2,3-difluorophenyl)-3-(2-methyltetrahydrofuran-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-2''-oxo-1'',2''-dihydrospiro[piperidine-4,4''-pyrido[2,3-d][1,3]oxazine]-1-carboxamide
Inchi KeyCAMDENMMQUEDNW-OORMIDIWSA-N
Inchi IDInChI=1S/C31H34F2N6O4/c1-30(10-4-16-42-30)24-17-35-27-23(9-8-19(18-39(24)27)20-5-2-7-22(32)25(20)33)36-28(40)38-14-11-31(12-15-38)21-6-3-13-34-26(21)37-29(41)43-31/h2-3,5-7,13,17,19,23H,4,8-12,14-16,18H2,1H3,(H,36,40)(H,34,37,41)/t19-,23-,30?/m1/s1
PubChem CID54581910
ChEMBLCHEMBL1770729
IUPHARN/A
BindingDB50342639
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC500.21 nMPMID21251825BindingDB,ChEMBL
IC500.76 nMPMID21251825BindingDB,ChEMBL
Ki0.036 nMPMID21251825BindingDB,ChEMBL

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