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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	CHEMBL215895
Molecular formula	C41H47FN8O4
IUPAC name	N-[(2R)-1-[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Molecular weight	734.877
Hydrogen bond acceptor	7
Hydrogen bond donor	5
XlogP	3.4
Synonyms	BDBM50189021 N-((R)-3-(4-fluorophenyl)-1-((S)-2-(3-guanidinopropyl)-4-((S)-1-(methylamino)-3-(naphthalen-2-yl)-1-oxopropan-2-yl)-3-oxopiperazin-1-yl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Inchi Key	AIVKUJJDLDHLNN-HMVKWVIFSA-N
Inchi ID	InChI=1S/C41H47FN8O4/c1-45-38(52)36(23-27-12-15-28-7-2-3-8-29(28)21-27)50-20-19-49(35(40(50)54)11-6-18-46-41(43)44)39(53)34(22-26-13-16-32(42)17-14-26)48-37(51)33-24-30-9-4-5-10-31(30)25-47-33/h2-5,7-10,12-17,21,33-36,47H,6,11,18-20,22-25H2,1H3,(H,45,52)(H,48,51)(H4,43,44,46)/t33?,34-,35+,36+/m1/s1
PubChem CID	44416060
ChEMBL	CHEMBL215895
IUPHAR	N/A
BindingDB	50189021
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
EC50	104.0 nM	PMID16766182	BindingDB,ChEMBL
Emax	120.0 %	PMID16766182	ChEMBL
Ki	313.0 nM	PMID16766182	BindingDB,ChEMBL

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