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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

NameCHEMBL3646886
Molecular formulaC48H69N17O10
IUPAC name(2S,5R,8S,11S,14S,22S)-22-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
Molecular weight1044.19
Hydrogen bond acceptor12
Hydrogen bond donor15
XlogP-3.9
SynonymsBDBM135771
SCHEMBL10308053
US8846601, 156
Inchi KeyBOAIJXQJMLWMSF-GWZAZKCQSA-N
Inchi IDInChI=1S/C48H69N17O10/c1-26(66)59-32(14-8-20-56-47(51)52)41(70)61-33-15-7-19-55-39(68)18-17-31(40(50)69)60-45(74)36(23-28-25-58-30-13-6-5-12-29(28)30)64-42(71)34(16-9-21-57-48(53)54)62-44(73)35(22-27-10-3-2-4-11-27)63-46(75)37(24-38(49)67)65-43(33)72/h2-6,10-13,25,31-37,58H,7-9,14-24H2,1H3,(H2,49,67)(H2,50,69)(H,55,68)(H,59,66)(H,60,74)(H,61,70)(H,62,73)(H,63,75)(H,64,71)(H,65,72)(H4,51,52,56)(H4,53,54,57)/t31-,32+,33-,34-,35+,36-,37-/m0/s1
PubChem CID88590708
ChEMBLCHEMBL3646886
IUPHARN/A
BindingDB135771
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
EC5080.0 nM, NoneBindingDB,ChEMBL
Ki840.0 nM, NoneBindingDB,ChEMBL

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