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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

NameCHEMBL2024589
Molecular formulaC31H32N6O3
IUPAC name6-[1-(7-methyl-1H-indazol-5-yl)-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butan-2-yl]pyridine-3-carbaldehyde
Molecular weight536.636
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP2.8
SynonymsBDBM50382759
DGLCQJOSRUUFHF-UHFFFAOYSA-N
(+/-)-6-(1-(7-Methyl-1H-indazol-5-yl)-4-oxo-4-(4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidin-1-yl)butan-2-yl)nicotinaldehyde
SCHEMBL4501256
Inchi KeyDGLCQJOSRUUFHF-UHFFFAOYSA-N
Inchi IDInChI=1S/C31H32N6O3/c1-20-12-22(14-25-17-33-35-30(20)25)13-24(27-7-6-21(19-38)16-32-27)15-29(39)36-10-8-26(9-11-36)37-18-23-4-2-3-5-28(23)34-31(37)40/h2-7,12,14,16-17,19,24,26H,8-11,13,15,18H2,1H3,(H,33,35)(H,34,40)
PubChem CID11341642
ChEMBLCHEMBL2024589
IUPHARN/A
BindingDB50382759
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC500.94 nMPMID22429470BindingDB,ChEMBL
IC501.1 nMPMID22429470BindingDB,ChEMBL

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