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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

NameCHEMBL3600840
Molecular formulaC56H75N15O9
IUPAC name(3S,6S,9R,12S,15S,23S)-15-[[(2R)-2-acetamidohexanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-4,7-dimethyl-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
Molecular weight1102.31
Hydrogen bond acceptor11
Hydrogen bond donor11
XlogP1.6
SynonymsBDBM50112897
Inchi KeyCHPABUPLIAAUIT-GYZURFONSA-N
Inchi IDInChI=1S/C56H75N15O9/c1-5-6-17-42(65-33(2)72)50(75)68-44-29-48(73)61-23-12-11-19-41(49(57)74)66-53(78)47(27-37-30-63-40-18-10-9-16-39(37)40)71(4)55(80)46(20-13-24-62-56(58)59)70(3)54(79)45(26-34-21-22-35-14-7-8-15-36(35)25-34)69-51(76)43(67-52(44)77)28-38-31-60-32-64-38/h7-10,14-16,18,21-22,25,30-32,41-47,63H,5-6,11-13,17,19-20,23-24,26-29H2,1-4H3,(H2,57,74)(H,60,64)(H,61,73)(H,65,72)(H,66,78)(H,67,77)(H,68,75)(H,69,76)(H4,58,59,62)/t41-,42+,43-,44-,45+,46-,47-/m0/s1
PubChem CID122184579
ChEMBLCHEMBL3600840
IUPHARN/A
BindingDB50112897
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
%max64.0 %PMID26218460ChEMBL
EC501560.0 nMPMID26218460BindingDB,ChEMBL
Efficacy89.0 %PMID26218460ChEMBL
IC50111.0 nMPMID26218460BindingDB,ChEMBL

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