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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

NameCHEMBL435149
Molecular formulaC59H81N13O14
IUPAC name(3S)-4-[[(2S)-1-[[2-[(2S)-2-[[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl-benzylamino]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
Molecular weight1196.37
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-1.1
SynonymsBDBM50422947
Inchi KeyBCAMEEMAKCVCER-SCVVAMOKSA-N
Inchi IDInChI=1S/C59H81N13O14/c1-33(2)47(66-53(80)42(30-46(75)76)65-57(84)49(36(6)73)68-54(81)43-24-17-27-71(43)58(85)48(34(3)4)67-52(79)40(60)28-37-18-10-7-11-19-37)56(83)62-31-45(74)70-26-16-25-44(70)55(82)69-72(32-39-22-14-9-15-23-39)59(86)63-35(5)51(78)64-41(50(61)77)29-38-20-12-8-13-21-38/h7-15,18-23,33-36,40-44,47-49,73H,16-17,24-32,60H2,1-6H3,(H2,61,77)(H,62,83)(H,63,86)(H,64,78)(H,65,84)(H,66,80)(H,67,79)(H,68,81)(H,69,82)(H,75,76)/t35-,36+,40+,41-,42-,43-,44-,47-,48-,49-/m0/s1
PubChem CID44420693
ChEMBLCHEMBL435149
IUPHARN/A
BindingDB50422947
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC505754.0 nMPMID17319653BindingDB
IC505754.4 nMPMID17319653ChEMBL
Inhibition69.0 %PMID17319653ChEMBL

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