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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

NameCHEMBL237663
Molecular formulaC28H32F2N6O3
IUPAC nameN-[(3R,6S)-1-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
Molecular weight538.6
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP2.6
SynonymsBDBM50224421
N-[(3R,6S)-1-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
Inchi KeyBWZFCOPYHPMTAO-XMSQKQJNSA-N
Inchi IDInChI=1S/C28H32F2N6O3/c29-21-4-1-3-20(24(21)30)18-8-9-22(26(37)35(16-18)15-17-6-7-17)32-27(38)34-13-10-19(11-14-34)36-23-5-2-12-31-25(23)33-28(36)39/h1-5,12,17-19,22H,6-11,13-16H2,(H,32,38)(H,31,33,39)/t18-,22-/m1/s1
PubChem CID11753021
ChEMBLCHEMBL237663
IUPHARN/A
BindingDB50224421
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC502.0 nMPMID17929795BindingDB,ChEMBL
IC5021.0 nMPMID17929795BindingDB,ChEMBL
Ki1.4 nMPMID17929795BindingDB,ChEMBL
Ratio IC5011.0 -PMID17929795ChEMBL

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