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GPCR

Name	Melanocortin receptor 4
Species	Homo sapiens (Human)
Gene	MC4R
Synonym	MC4-R MC4 receptor
Disease	Obesity; Sexual dysfunction Obesity; Diabetes Obesity Metabolic disorders Sexual dysfunction Sexual dysfunction; Obesity Female sexual dysfunction Erectile dysfunction Cachexia Anorexia nervosa cachexia [ Show all ]
Length	332
Amino acid sequence	MVNSTHRGMHTSLHLWNRSSYRLHSNASESLGKGYSDGGCYEQLFVSPEVFVTLGVISLLENILVIVAIAKNKNLHSPMYFFICSLAVADMLVSVSNGSETIVITLLNSTDTDAQSFTVNIDNVIDSVICSSLLASICSLLSIAVDRYFTIFYALQYHNIMTVKRVGIIISCIWAACTVSGILFIIYSDSSAVIICLITMFFTMLALMASLYVHMFLMARLHIKRIAVLPGTGAIRQGANMKGAITLTILIGVFVVCWAPFFLHLIFYISCPQNPYCVCFMSHFNLYLILIMCNSIIDPLIYALRSQELRKTFKEIICCYPLGGLCDLSSRY
UniProt	P32245
Protein Data Bank	N/A
GPCR-HGmod model	P32245
3D structure model	This predicted structure model is from GPCR-EXP P32245.
BioLiP	N/A
Therapeutic Target Database	T72458
ChEMBL	CHEMBL259
IUPHAR	285
DrugBank	N/A

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	(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 (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 [ 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	97.0 %	PMID16364639	ChEMBL
Activation	97.0 %	PMID12361385	ChEMBL
Activity	16.0 %	PMID16451057	ChEMBL
Activity	68.0 %	PMID16451057	ChEMBL
Activity	79.0 %	PMID16451057	ChEMBL
Activity	89.0 %	PMID16451057	ChEMBL
Activity	97.0 %	PMID12361385	ChEMBL
Activity	99.0 %	PMID16451057	ChEMBL
Activity	104.0 %	PMID16451057	ChEMBL
Activity	110.0 %	PMID16451057	ChEMBL
Activity	111.0 %	PMID16451057	ChEMBL
Activity	118.0 %	PMID16451057	ChEMBL
Activity	132.0 %	PMID16451057	ChEMBL
EC50	<1000.0 nM	PMID16451057	ChEMBL
EC50	0.61 nM	PMID16451057	ChEMBL
EC50	0.71 nM	PMID16451057	ChEMBL
EC50	0.82 nM	PMID16451057	ChEMBL
EC50	1.0 nM	PMID18078748	BindingDB,ChEMBL
EC50	1.2 nM	PMID16451057	ChEMBL
EC50	1.45 nM	PMID15615531	ChEMBL
EC50	1.5 nM	PMID15615531, PMID16451057	BindingDB,ChEMBL
EC50	2.1 nM	PMID16364639, PMID12361385, PMID18078748	BindingDB,ChEMBL
EC50	3.6 nM	PMID14643322	BindingDB,ChEMBL
EC50	4.0 nM	PMID14552781	BindingDB,ChEMBL
EC50	5.7 nM	PMID15357964	BindingDB,ChEMBL
EC50	8.5 nM	PMID16451057	ChEMBL
EC50	12.0 nM	PMID16451057	ChEMBL
EC50	26.0 nM	PMID16451057	ChEMBL
EC50	41.0 nM	PMID16451057	ChEMBL
EC50	49.0 nM	PMID15615531	BindingDB,ChEMBL
IA	100.0 %	PMID15357964	ChEMBL
IC50	1.2 nM	PMID16364639, PMID15951175, PMID12361385, PMID15615531	BindingDB,ChEMBL
IC50	1.26 nM	PMID12361385	IUPHAR
IC50	9.0 nM	PMID14643322	BindingDB,ChEMBL
Intrinsic activity	78.0 %	PMID15615531	ChEMBL
Intrinsic activity	100.0 %	PMID15615531	ChEMBL
Ki	0.05 nM	PMID15317471	ChEMBL
Ki	3.0 nM	PMID18078748	BindingDB,ChEMBL
Ki	3.2 nM	PMID16451057	ChEMBL
Ki	4.6 nM	PMID16451057	ChEMBL
Ki	5.0 nM	PMID16451057	ChEMBL
Ki	6.7 nM	PMID16451057	ChEMBL
Ki	8.5 nM	PMID16451057	ChEMBL
Ki	9.0 nM	PMID15911261	BindingDB,ChEMBL
Ki	9.8 nM	PMID15615531	ChEMBL
Ki	10.7 nM	PMID15743921	BindingDB
Ki	20.0 nM	PMID16451057	ChEMBL
Ki	33.0 nM	PMID15357964	BindingDB,ChEMBL
Ki	38.0 nM	PMID16451057	ChEMBL
Ki	50.0 nM	PMID16451057	ChEMBL
Ki	80.0 nM	PMID15317471	ChEMBL
Ki	81.0 nM	PMID16451057	ChEMBL
Ki	129.0 nM	PMID16451057	ChEMBL
Ki	646.0 nM	PMID15615531	BindingDB,ChEMBL
Stimulation	100.0 %	PMID14552781	ChEMBL