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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	THIQ
Molecular formula	C33H41ClN6O2
IUPAC name	(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Molecular weight	589.181
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	5.9
Synonyms	(3R)-N-[(1R)-1-[(4-Chlorophenyl)methyl]-2-[4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide 312637-48-2 J-018327 (R)-N-((R)-1-(4-((1H-1,2,4-triazol-1-yl)methyl)-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide BDBM50119368 MolPort-023-276-639 GTPL1338 (R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(R)-1-(4-chloro-benzyl)-2-(4-cyclohexyl-4-[1,2,4]triazol-1-ylmethyl-piperidin-1-yl)-2-oxo-ethyl]-amide KB-70894 1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(R)-1-(4-chloro-benzyl)-2-(4-cyclohexyl-4-[1,2,4]triazol-1-ylmethyl-piperidin-1-yl)-2-oxo-ethyl]-amide N-[(1R)-1-[(4-Chlorophenyl)methyl]-2-[4-cyclohexyl-4-(1H-1,2,4-trazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide 3-IsoquinolinecarboxaMide,N-[(1R)-1-[(4-chlorophenyl)Methyl]-2-[4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylMethyl)-1-piperidinyl]-2-oxoethyl]-1,2,3,4-tetrahydro-,(3R)- HLCHESOMJVGDSJ-LOYHVIPDSA-N ZINC36269777 (R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid {(R)-1-(4-chloro-benzyl)-2-[4-cyclohexyl-4-(3H-[1,2,4]triazol-1-ylmethyl)-piperidin-1-yl]-2-oxo-ethyl}-amide AKOS024457391 LS-193654 1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [1-(4-chloro-benzyl)-2-(4-cyclohexyl-4-[1,2,4]triazol-1-ylmethyl-piperidin-1-yl)-2-oxo-ethyl]-amide CHEMBL339053 SCHEMBL1920108 [ Show all ]
Inchi Key	HLCHESOMJVGDSJ-LOYHVIPDSA-N
Inchi ID	InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1
PubChem CID	9938402
ChEMBL	CHEMBL339053
IUPHAR	1338
BindingDB	50119368
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
%max	95.0 %	PMID16364639	ChEMBL
Activation	95.0 %	PMID12361385	ChEMBL
EC50	5.0 nM	PMID18078748	BindingDB,ChEMBL
EC50	1400.0 nM	PMID14552781	BindingDB,ChEMBL
EC50	2850.0 nM	PMID16364639, PMID12361385	BindingDB,ChEMBL
IC50	2063.0 nM	PMID16364639, PMID15951175	BindingDB,ChEMBL
IC50	2067.0 nM	PMID12361385	BindingDB,ChEMBL
Ki	<5000.0 nM	PMID15911261	BindingDB,ChEMBL
Ki	300.0 nM	PMID18078748	BindingDB,ChEMBL
Ki	760.0 nM	PMID15317471	ChEMBL
Ki	1500.0 nM	PMID15357964	BindingDB,ChEMBL

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