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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

NameCHEMBL471704
Molecular formulaC22H21N5O5
IUPAC name2-(4-methoxy-2-oxo-3H-benzimidazol-1-yl)-N-[(2R)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide
Molecular weight435.44
Hydrogen bond acceptor5
Hydrogen bond donor3
XlogP0.7
SynonymsBDBM50246128
(R)-2-(4-methoxy-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)-N-(3-methyl-2,5-dioxo-1'',3''-dihydrospiro[imidazolidine-4,2''-indene]-5''-yl)acetamide
Inchi KeyDGMFQFKGYGSDTA-JOCHJYFZSA-N
Inchi IDInChI=1S/C22H21N5O5/c1-26-20(30)25-19(29)22(26)9-12-6-7-14(8-13(12)10-22)23-17(28)11-27-15-4-3-5-16(32-2)18(15)24-21(27)31/h3-8H,9-11H2,1-2H3,(H,23,28)(H,24,31)(H,25,29,30)/t22-/m1/s1
PubChem CID44562937
ChEMBLCHEMBL471704
IUPHARN/A
BindingDB50246128
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
IC50260.0 nMPMID18947992BindingDB,ChEMBL
IC504400.0 nMPMID18947992BindingDB,ChEMBL
Ki26.0 nMPMID18947992BindingDB,ChEMBL

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