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GPCR

NameMelanocyte-stimulating hormone receptor
SpeciesHomo sapiens (Human)
GeneMC1R
SynonymMSH-R
Melanocortin receptor 1
melanocortin 1 receptor (alpha melanocyte stimulating hormone receptor)
MC1-R
MC1 receptor
DiseaseAtopic dermatitis
Length317
Amino acid sequenceMAVQGSQRRLLGSLNSTPTAIPQLGLAANQTGARCLEVSISDGLFLSLGLVSLVENALVVATIAKNRNLHSPMYCFICCLALSDLLVSGSNVLETAVILLLEAGALVARAAVLQQLDNVIDVITCSSMLSSLCFLGAIAVDRYISIFYALRYHSIVTLPRARRAVAAIWVASVVFSTLFIAYYDHVAVLLCLVVFFLAMLVLMAVLYVHMLARACQHAQGIARLHKRQRPVHQGFGLKGAVTLTILLGIFFLCWGPFFLHLTLIVLCPEHPTCGCIFKNFNLFLALIICNAIIDPLIYAFHSQELRRTLKEVLTCSW
UniProtQ01726
Protein Data BankN/A
GPCR-HGmod modelQ01726
3D structure modelThis predicted structure model is from GPCR-EXP Q01726.
BioLiPN/A
Therapeutic Target DatabaseT35842
ChEMBLCHEMBL3795
IUPHAR282
DrugBankBE0002447

Ligand

NameCHEMBL380437
Molecular formulaC35H45N5O2
IUPAC name2-[3-[(2S,4R)-1-[(2R)-2-benzyl-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]propyl]guanidine
Molecular weight567.778
Hydrogen bond acceptor4
Hydrogen bond donor3
XlogP4.3
SynonymsBDBM50179464
N-{3-[(2S,4R)-4-benzyloxy-1-((R)-2-benzyl-4-(S)-1,2,3,4-tetrahydro-isoquinolin-3-yl-butyryl)-pyrrolidin-2-yl]-propyl}-guanidine
Inchi KeyCCZXZVFJUFMBBA-NWAHQLIBSA-N
Inchi IDInChI=1S/C35H45N5O2/c36-35(37)38-19-9-16-32-22-33(42-25-27-12-5-2-6-13-27)24-40(32)34(41)29(20-26-10-3-1-4-11-26)17-18-31-21-28-14-7-8-15-30(28)23-39-31/h1-8,10-15,29,31-33,39H,9,16-25H2,(H4,36,37,38)/t29-,31+,32+,33-/m1/s1
PubChem CID44409206
ChEMBLCHEMBL380437
IUPHARN/A
BindingDB50179464
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki71.0 nMPMID16376076BindingDB,ChEMBL

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