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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

NameAc-YR[CEHdFRWC]-NH2
Molecular formulaC60H79N19O13S2
IUPAC name3-[(4S,7R,10S,13S,16S,19R,22S)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
Molecular weight1338.53
Hydrogen bond acceptor18
Hydrogen bond donor18
XlogP-2.0
SynonymsCHEMBL264352
BDBM50165930
D00VYC
Inchi KeyFEKXKTLLBDRSQH-XVRHLUALSA-N
Inchi IDInChI=1S/C60H79N19O13S2/c1-32(80)71-43(24-34-15-17-37(81)18-16-34)54(88)72-41(14-8-22-68-60(64)65)52(86)79-48-30-94-93-29-47(50(61)84)78-56(90)45(25-35-27-69-39-12-6-5-11-38(35)39)76-51(85)40(13-7-21-67-59(62)63)73-55(89)44(23-33-9-3-2-4-10-33)75-57(91)46(26-36-28-66-31-70-36)77-53(87)42(74-58(48)92)19-20-49(82)83/h2-6,9-12,15-18,27-28,31,40-48,69,81H,7-8,13-14,19-26,29-30H2,1H3,(H2,61,84)(H,66,70)(H,71,80)(H,72,88)(H,73,89)(H,74,92)(H,75,91)(H,76,85)(H,77,87)(H,78,90)(H,79,86)(H,82,83)(H4,62,63,67)(H4,64,65,68)/t40-,41-,42+,43-,44-,45+,46-,47+,48+/m0/s1
PubChem CID44400370
ChEMBLCHEMBL264352
IUPHARN/A
BindingDB50165930
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
Ki17.0 nMPMID15857110BindingDB
Ki17.12 nMPMID15857110ChEMBL

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