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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

NameCHEMBL434966
Molecular formulaC47H62N10O6
IUPAC nameN-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(pentanoylamino)-5-propan-2-yl-3,4-dihydro-1H-naphthalene-2-carboxamide
Molecular weight863.077
Hydrogen bond acceptor7
Hydrogen bond donor9
XlogP3.9
SynonymsBDBM50121893
SCHEMBL14117775
5-Isopropyl-2-pentanoylamino-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid ((S)-1-{(S)-1-[(S)-1-(carbamoylmethyl-carbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-4-guanidino-butylcarbamoyl}-2-phenyl-ethyl)-amide
Inchi KeyCKBIMPTXKZDQRF-LSEIOZHPSA-N
Inchi IDInChI=1S/C47H62N10O6/c1-4-5-20-41(59)57-47(22-21-34-31(26-47)15-11-17-33(34)29(2)3)45(63)56-38(24-30-13-7-6-8-14-30)44(62)54-37(19-12-23-51-46(49)50)43(61)55-39(42(60)53-28-40(48)58)25-32-27-52-36-18-10-9-16-35(32)36/h6-11,13-18,27,29,37-39,52H,4-5,12,19-26,28H2,1-3H3,(H2,48,58)(H,53,60)(H,54,62)(H,55,61)(H,56,63)(H,57,59)(H4,49,50,51)/t37-,38+,39-,47?/m0/s1
PubChem CID44278193
ChEMBLCHEMBL434966
IUPHARN/A
BindingDB50121893
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
EC50295.0 nMPMID12467633BindingDB,ChEMBL

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