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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	Ac-Ser-Tyr-Ser-Nle4-Glu-His-DPhe7-Arg-Trp-Gly-Lys-Pro-Val-NH2
Molecular formula	C78H111N21O19
IUPAC name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular weight	1646.87
Hydrogen bond acceptor	22
Hydrogen bond donor	22
XlogP	-3.9
Synonyms	Ac-Ser(1)-Tyr(2)-Ser(3)-Nle(4)-Glu(5)-His(6)-D-Phe(7)-Arg(8)-Trp(9)-Gly(10)-Lys(11)-Pro(12)-Val(13)-NH(2) Ac-Ser(1)-Tyr-Ser-Nle(4)-Glu-His(6)-D-Phe(7)-Arg(8)-Trp(9)-Gly-Lys-Pro-Val(13)-NH(2)
Inchi Key	UAHFGYDRQSXQEB-LEBBXHLNSA-N
Inchi ID	InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1
PubChem CID	44285019
ChEMBL	CHEMBL441738
IUPHAR	1324
BindingDB	82411, 50017181
DrugBank	DB04931
Structure SDF download
Lipinski's druglikeness	This 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

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
EC50	0.005 nM	PMID9276019	BindingDB
EC50	0.005 nM	PMID9276019	ChEMBL
EC50	0.023 nM	PMID13678399, PMID7658432	ChEMBL
EC50	0.023 nM	PMID13678399, PMID7658432	BindingDB
EC50	0.07 nM	PMID12873485	BindingDB
EC50	0.07 nM	PMID12873485	ChEMBL
EC50	0.19 nM	PMID9171884, PMID9216831	ChEMBL
EC50	0.19 nM	PMID9171884, PMID9216831	BindingDB
EC50	0.5 nM	PMID12161144, PMID12467633	ChEMBL
EC50	0.5 nM	PMID12161144, PMID12467633	BindingDB
IC50	0.1 nM	PMID12007532, PMID3286233	IUPHAR
IC50	0.51 nM	PMID9171884, PMID9216831	BindingDB
IC50	0.51 nM	PMID9171884, PMID9216831	ChEMBL
Ki	0.0231 nM	PMID7774675	BindingDB
Ki	0.046 nM	PMID22335602	BindingDB
Ki	0.046 nM	PMID22335602	ChEMBL
Ki	0.5 nM	PMID12873485	ChEMBL
Ki	0.5 nM	PMID12873485	BindingDB
Ki	1.8 nM	PMID22011200	ChEMBL
Maximal effect	100.0 %	PMID15771429	ChEMBL
Potency	60.0 -	PMID6982339	ChEMBL
Relative potency	22.0 -	PMID9276019	ChEMBL