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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	CHEMBL212976
Molecular formula	C37H43N5O3
IUPAC name	N-[(2R)-1-[(2S,4R)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
Molecular weight	605.783
Hydrogen bond acceptor	4
Hydrogen bond donor	3
XlogP	5.0
Synonyms	BDBM50191558 N-((R)-1-((2S,4R)-2-(3-guanidinopropyl)-4-(naphthalen-2-yl-methoxy)pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
Inchi Key	AEBQLEXRXNCRKU-LBFZIJHGSA-N
Inchi ID	InChI=1S/C37H43N5O3/c38-37(39)40-21-9-16-32-24-33(45-26-29-17-19-30-14-7-8-15-31(30)22-29)25-42(32)36(44)34(23-28-12-5-2-6-13-28)41-35(43)20-18-27-10-3-1-4-11-27/h1-8,10-15,17,19,22,32-34H,9,16,18,20-21,23-26H2,(H,41,43)(H4,38,39,40)/t32-,33+,34+/m0/s1
PubChem CID	11845276
ChEMBL	CHEMBL212976
IUPHAR	N/A
BindingDB	50191558
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
EC50	585.0 nM	PMID16854081	BindingDB,ChEMBL
Emax	103.0 %	PMID16854081	ChEMBL
Ki	611.0 nM	PMID16854081	BindingDB,ChEMBL

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