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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

NameCHEMBL3911582
Molecular formulaC45H58N14O8
IUPAC name(2S,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclopropanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
Molecular weight923.049
Hydrogen bond acceptor10
Hydrogen bond donor12
XlogP-1.0
SynonymsBDBM250650
SCHEMBL12657676
US9447148, 9.19
Inchi KeyBCYYSNXZIDIGEG-QLBHTZGESA-N
Inchi IDInChI=1S/C45H58N14O8/c46-38(61)34(20-27-22-52-30-10-5-4-9-29(27)30)57-42(65)33-16-18-50-37(60)15-14-32(54-39(62)26-12-13-26)41(64)59-36(21-28-23-49-24-53-28)44(67)58-35(19-25-7-2-1-3-8-25)43(66)55-31(40(63)56-33)11-6-17-51-45(47)48/h1-5,7-10,22-24,26,31-36,52H,6,11-21H2,(H2,46,61)(H,49,53)(H,50,60)(H,54,62)(H,55,66)(H,56,63)(H,57,65)(H,58,67)(H,59,64)(H4,47,48,51)/t31-,32-,33-,34-,35+,36-/m0/s1
PubChem CID88944280
ChEMBLCHEMBL3911582
IUPHARN/A
BindingDB250650
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
EC500.031 nM, NoneBindingDB,ChEMBL
Ki3.0 nM, NoneBindingDB,ChEMBL

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