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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

NameCHEMBL453865
Molecular formulaC26H28N6O5
IUPAC nameN,N-dimethyl-3-[3-[2-[[(2R)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-2-oxobenzimidazol-1-yl]propanamide
Molecular weight504.547
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP0.3
SynonymsBDBM50246367
(R)-N,N-dimethyl-3-(3-(2-(3-methyl-2,5-dioxo-1'',3''-dihydrospiro[imidazolidine-4,2''-indene]-5''-ylamino)-2-oxoethyl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)propanamide
Inchi KeyBFTBSLQNTXGFQQ-AREMUKBSSA-N
Inchi IDInChI=1S/C26H28N6O5/c1-29(2)22(34)10-11-31-19-6-4-5-7-20(19)32(25(31)37)15-21(33)27-18-9-8-16-13-26(14-17(16)12-18)23(35)28-24(36)30(26)3/h4-9,12H,10-11,13-15H2,1-3H3,(H,27,33)(H,28,35,36)/t26-/m1/s1
PubChem CID44563125
ChEMBLCHEMBL453865
IUPHARN/A
BindingDB50246367
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50120.0 nMPMID18947992BindingDB,ChEMBL
Ki36.0 nMPMID18947992BindingDB,ChEMBL

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