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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

NameCHEMBL2018514
Molecular formulaC34H42N6O4
IUPAC name2-(1H-indazol-5-ylmethyl)-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
Molecular weight598.748
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP3.3
SynonymsBDBM50380816
SCHEMBL13052642
Inchi KeyCKYJFRMGHIKMOC-UHFFFAOYSA-N
Inchi IDInChI=1S/C34H42N6O4/c41-31(39-18-12-34(13-19-39)28-6-2-3-7-30(28)36-33(43)44-34)22-25(20-24-8-9-29-26(21-24)23-35-37-29)32(42)40-16-10-27(11-17-40)38-14-4-1-5-15-38/h2-3,6-9,21,23,25,27H,1,4-5,10-20,22H2,(H,35,37)(H,36,43)
PubChem CID24756769
ChEMBLCHEMBL2018514
IUPHARN/A
BindingDB50380816
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC5015.0 nMPMID22429471BindingDB,ChEMBL
IC5053.0 nMPMID22429471BindingDB,ChEMBL

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