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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

NameCHEMBL1770557
Molecular formulaC28H28F5N7O2
IUPAC nameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
Molecular weight589.571
Hydrogen bond acceptor9
Hydrogen bond donor2
XlogP3.3
SynonymsN-((6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SCHEMBL12219664
BDBM50342612
Inchi KeyBMFHNHUWMVEAMQ-IIBYNOLFSA-N
Inchi IDInChI=1S/C28H28F5N7O2/c29-20-4-1-3-19(23(20)30)16-6-7-21(25-35-14-18(39(25)15-16)13-28(31,32)33)36-26(41)38-11-8-17(9-12-38)40-22-5-2-10-34-24(22)37-27(40)42/h1-5,10,14,16-17,21H,6-9,11-13,15H2,(H,36,41)(H,34,37,42)/t16-,21-/m1/s1
PubChem CID54580803
ChEMBLCHEMBL1770557
IUPHARN/A
BindingDB50342612
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC500.37 nMPMID21251825BindingDB,ChEMBL
IC502.6 nMPMID21251825BindingDB,ChEMBL
Ki0.14 nMPMID21251825BindingDB,ChEMBL

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