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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

NameCHEMBL397580
Molecular formulaC31H40Cl2FN5O3
IUPAC name3-amino-N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-3-fluorophenyl]-3-methylbutyl]propanamide
Molecular weight620.591
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP4.1
SynonymsBDBM50221125
3-amino-N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl)piperazin-1-yl)-3-fluorophenyl)-3-methylbutyl)propanamide
Inchi KeyAVPONLNZIPJOOI-RRPNLBNLSA-N
Inchi IDInChI=1S/C31H40Cl2FN5O3/c1-20(2)17-26(36-28(40)10-11-35)23-5-3-6-25(34)30(23)37-13-15-38(16-14-37)31(42)27(39-12-4-7-29(39)41)18-21-8-9-22(32)19-24(21)33/h3,5-6,8-9,19-20,26-27H,4,7,10-18,35H2,1-2H3,(H,36,40)/t26-,27+/m0/s1
PubChem CID44433294
ChEMBLCHEMBL397580
IUPHARN/A
BindingDB50221125
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Inhibition22.0 %PMID17822895ChEMBL

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