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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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GPCR

Name	Melanocyte-stimulating hormone receptor
Species	Homo sapiens (Human)
Gene	MC1R
Synonym	MSH-R Melanocortin receptor 1 melanocortin 1 receptor (alpha melanocyte stimulating hormone receptor) MC1-R MC1 receptor
Disease	Atopic dermatitis
Length	317
Amino acid sequence	MAVQGSQRRLLGSLNSTPTAIPQLGLAANQTGARCLEVSISDGLFLSLGLVSLVENALVVATIAKNRNLHSPMYCFICCLALSDLLVSGSNVLETAVILLLEAGALVARAAVLQQLDNVIDVITCSSMLSSLCFLGAIAVDRYISIFYALRYHSIVTLPRARRAVAAIWVASVVFSTLFIAYYDHVAVLLCLVVFFLAMLVLMAVLYVHMLARACQHAQGIARLHKRQRPVHQGFGLKGAVTLTILLGIFFLCWGPFFLHLTLIVLCPEHPTCGCIFKNFNLFLALIICNAIIDPLIYAFHSQELRRTLKEVLTCSW
UniProt	Q01726
Protein Data Bank	N/A
GPCR-HGmod model	Q01726
3D structure model	This predicted structure model is from GPCR-EXP Q01726.
BioLiP	N/A
Therapeutic Target Database	T35842
ChEMBL	CHEMBL3795
IUPHAR	282
DrugBank	BE0002447

Ligand

Name	CHEMBL504349
Molecular formula	C34H42FN5O4
IUPAC name	(2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
Molecular weight	603.739
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	4.3
Synonyms	(2S)-N-Methyl-2-[(3S)-4-(N-methyl-L-alanyl-4-fluoro-D-phenylalanyl)-2-oxo-3-propyl-1-piperazinyl]-3-(2-naphthalenyl)propanamide BDBM50253746
Inchi Key	AHYGIWNTGDKMRR-SUAIOLNFSA-N
Inchi ID	InChI=1S/C34H42FN5O4/c1-5-8-29-34(44)40(30(32(42)37-4)21-24-11-14-25-9-6-7-10-26(25)19-24)18-17-39(29)33(43)28(38-31(41)22(2)36-3)20-23-12-15-27(35)16-13-23/h6-7,9-16,19,22,28-30,36H,5,8,17-18,20-21H2,1-4H3,(H,37,42)(H,38,41)/t22-,28+,29-,30-/m0/s1
PubChem CID	25129109
ChEMBL	CHEMBL504349
IUPHAR	N/A
BindingDB	50253746
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
EC50	50.0 nM	PMID18771254	BindingDB,ChEMBL
Emax	78.0 %	PMID18771254	ChEMBL
Ki	101.0 nM	PMID18771254	BindingDB,ChEMBL

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