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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

NameCHEMBL221009
Molecular formulaC21H19N5O4
IUPAC nameN-[(2R)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
Molecular weight405.414
Hydrogen bond acceptor4
Hydrogen bond donor3
XlogP0.7
SynonymsBDBM50195960
N-[(4R)-3-methyl-2,5-dioxo-1'',3''-dihydrospiro[imidazolidine-4,2''-inden]-5''-yl]-2-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetamide
(R)-N-(3-methyl-2,5-dioxo-1'',3''-dihydrospiro[imidazolidine-4,2''-indene]-5''-yl)-2-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetamide
Inchi KeyCGVMXRNLZJBUJV-OAQYLSRUSA-N
Inchi IDInChI=1S/C21H19N5O4/c1-25-19(29)24-18(28)21(25)9-12-6-7-14(8-13(12)10-21)22-17(27)11-26-16-5-3-2-4-15(16)23-20(26)30/h2-8H,9-11H2,1H3,(H,22,27)(H,23,30)(H,24,28,29)/t21-/m1/s1
PubChem CID44420228
ChEMBLCHEMBL221009
IUPHARN/A
BindingDB50195960
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50110.0 nMPMID18947992BindingDB,ChEMBL
IC50120.0 nMPMID17027263BindingDB,ChEMBL
IC501200.0 nMPMID18947992BindingDB,ChEMBL
Ki38.0 nMPMID18947992BindingDB,ChEMBL
Ki43.0 nMPMID17027263BindingDB,ChEMBL

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