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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

NameCHEMBL234456
Molecular formulaC54H73N13O10
IUPAC name(3S)-3-[[(2R)-2-acetamidohexanoyl]amino]-4-[[2-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-4-oxobutanoic acid
Molecular weight1064.26
Hydrogen bond acceptor12
Hydrogen bond donor12
XlogP-1.1
SynonymsBDBM50205742
(S)-3-((R)-2-acetamidohexanamido)-4-(2-((S)-1-((S)-1-((S)-1-((S)-1,6-diamino-1-oxohexan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-1-oxo-3-phenylpropan-2-yl)-3-oxo-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-ylamino)
Inchi KeyBXHDPGPLCWBTJR-OLTOIJSYSA-N
Inchi IDInChI=1S/C54H73N13O10/c1-3-4-20-40(61-32(2)68)48(72)65-43(29-46(69)70)51(75)66-44-27-34-17-8-9-18-35(34)31-67(53(44)77)45(26-33-15-6-5-7-16-33)52(76)63-41(23-14-25-59-54(57)58)49(73)64-42(28-36-30-60-38-21-11-10-19-37(36)38)50(74)62-39(47(56)71)22-12-13-24-55/h5-11,15-19,21,30,39-45,60H,3-4,12-14,20,22-29,31,55H2,1-2H3,(H2,56,71)(H,61,68)(H,62,74)(H,63,76)(H,64,73)(H,65,72)(H,66,75)(H,69,70)(H4,57,58,59)/t39-,40+,41-,42-,43-,44?,45-/m0/s1
PubChem CID44431510
ChEMBLCHEMBL234456
IUPHARN/A
BindingDB50205742
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
Activity0.0 %PMID17314042ChEMBL
EC50<10000.0 nMPMID17314042BindingDB,ChEMBL
IC50<10000.0 nMPMID17314042BindingDB,ChEMBL

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