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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	CHEMBL214332
Molecular formula	C77H109N21O19S
IUPAC name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-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-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular weight	1664.91
Hydrogen bond acceptor	23
Hydrogen bond donor	23
XlogP	-4.3
Synonyms	Ac-S-Y-S-M-E-H-F-R-W-G-K-P-V-NH2 alpha-MSH (Ac-Ser-Tyr-Ser-Met-Glu-His-Phe-Arg-Trp-Gly-Lys-Pro-Val-NH2) Ac-Ser-Tyr-Ser-Met-Glu-His--Phe-Arg-Trp-Gly-Lys-Pro-Val-NH2 2-Tyr-alpha-msh Ac-Ser-Tyr-Ser-Met-Glu-His6-Phe7-Arg8-Trp9-Gly-Lys-Pro-Val-NH2 Msh, 2-tyrosine-alpha- Ac-Ser-Tyr-Met-Glu-His-Phe-Arg-Trp-Gly-Lys-Pro-Val-NH2 alpha-MSH; Ac-Ser-Tyr-Ser-Met-Glu-His-DPhe-Arg-Trp-Gly-Lys-Pro-Val-NH2 (2-D-Tyrosine)-alpha-msh Ac-Ser-Tyr-Ser-Met-Glu-His-Phe-Arg-Trp-Gly-Lys-Pro-Val-NH2(alpha-Melanotropin, MSH) 2-Tyrosine-alpha-msh 75487-36-4 alpha-Melanotropin, 2-D-tyrosine- Ac-Ser-Tyr-Nle-Glu-His-D-Phe-Arg-Trp-Gly-Lys-Pro-Val-NH2 BDBM50029747 (alpha-MSH)Ac-Ser-Tyr-Ser-Met-Glu-His-Phe-Arg-Trp-Gly-Lys-Pro-Val-NH2 Ac-Ser-Tyr-Ser-Met-Glu-His-Phe-Arg-Trp-Gly-Lys-Pro-Val-NH2(alpha-MSH) Msh, 2-tyr-alpha- 3,5-Ditritiotyr(2)-alpha-msh [ Show all ]
Inchi Key	WHNFPRLDDSXQCL-UAZQEYIDSA-N
Inchi ID	InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-/m0/s1
PubChem CID	16132144
ChEMBL	CHEMBL214332
IUPHAR	N/A
BindingDB	50029747
DrugBank	N/A
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
Activity	1.0 -	PMID2535874	ChEMBL
EC50	0.091 nM	PMID13678399, PMID7658432	ChEMBL
EC50	0.091 nM	PMID13678399, PMID7658432	BindingDB
EC50	0.1 nM	PMID14998337, PMID7658432, PMID7473600, PMID9276019	BindingDB,ChEMBL
EC50	0.1 nM	PMID9276019	BindingDB
EC50	0.1 nM	PMID14998337, PMID7658432	BindingDB
EC50	0.7 nM	PMID15771429	BindingDB
EC50	0.7 nM	PMID15771429	ChEMBL
EC50	0.8 nM	PMID12161144, PMID12467633	ChEMBL
EC50	0.8 nM	PMID12161144, PMID12467633	BindingDB
EC50	0.9 nM	PMID20329799	BindingDB
EC50	0.9 nM	PMID20329799	ChEMBL
EC50	1.6 nM	PMID14552781	BindingDB,ChEMBL
EC50	1.8 nM	PMID16678415	BindingDB,ChEMBL
Emax	96.0 %	PMID20329799	ChEMBL
IC50	0.4 nM	PMID15771429	BindingDB
IC50	0.4 nM	PMID15771429	ChEMBL
IC50	5.97 nM	PMID9171884	ChEMBL
IC50	6.0 nM	PMID9171884	BindingDB
Ki	1.5 nM	PMID22335602	BindingDB,ChEMBL
Maximal effect	100.0 %	PMID15771429	ChEMBL
Potency	1.0 -	PMID7452698, PMID6982339	ChEMBL
Relative Potency	1.0 -	PMID7473600	ChEMBL
Relative potency	1.0 -	PMID8558511, PMID2555512, PMID9276019	ChEMBL