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GPCR

NameCalcitonin gene-related peptide type 1 receptor
SpeciesRattus norvegicus (Rat)
GeneCalcrl
SynonymCalcitonin receptor-like receptor
CGRP type 1 receptor
CLR (unofficial abbreviation in common use)
CRLR
DiseaseN/A for non-human GPCRs
Length464
Amino acid sequenceMMDKKCTLCFLFLLLLNMALIAAESEEGANQTDLGVTRNKIMTAQYECYQKIMQDPIQQGEGLYCNRTWDGWLCWNDVAAGTESMQYCPDYFQDFDPSEKVTKICDQDGNWFRHPDSNRTWTNYTLCNNSTHEKVKTALNLFYLTIIGHGLSIASLIISLIIFFYFKSLSCQRITLHKNLFFSFVCNSIVTIIHLTAVANNQALVATNPVSCKVSQFIHLYLMGCNYFWMLCEGIYLHTLIVVAVFAEKQHLMWYYFLGWGFPLLPACIHAIARSLYYNDNCWISSDTHLLYIIHGPICAALLVNLFFLLNIVRVLITKLKVTHQAESNLYMKAVRATLILVPLLGIEFVLFPWRPEGKVAEEVYDYVMHILMHYQGLLVSTIFCFFNGEVQAILRRNWNQYKIQFGNGFSHSDALRSASYTVSTISDVQGYSHDCPTEHLNGKSIQDIENVALKPEKMYDLVM
UniProtQ63118
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4755
IUPHARN/A
DrugBankN/A

Ligand

NameOlcegepant
Molecular formulaC38H47Br2N9O5
IUPAC nameN-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
Molecular weight869.66
Hydrogen bond acceptor8
Hydrogen bond donor5
XlogP3.1
SynonymsBIBN-4096;BIBN-4096BS;BIBN4096BS;BIBN 4096BS
D0L5GH
N-((R)-1-((S)-6-amino-1-oxo-1-(4-(pyridin-4-yl)piperazin-1-yl)hexan-2-ylamino)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide
ZINC98052868
BDBM50184069
[ Show all ]
Inchi KeyITIXDWVDFFXNEG-JHOUSYSJSA-N
Inchi IDInChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
PubChem CID6918509
ChEMBLCHEMBL207197
IUPHARN/A
BindingDB50184069
DrugBankDB04869

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki3.4 nMPMID24960305, PMID22607672BindingDB,ChEMBL

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