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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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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	CHEMBL340355
Molecular formula	C32H34ClN7O2
IUPAC name	(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Molecular weight	584.121
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	4.1
Synonyms	1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid {(R)-1-(4-chloro-benzyl)-2-oxo-2-[4-(2-[1,2,4]triazol-1-ylmethyl-phenyl)-piperazin-1-yl]-ethyl}-amide (R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid {(R)-1-(4-chloro-benzyl)-2-oxo-2-[4-(2-[1,2,4]triazol-1-ylmethyl-phenyl)-piperazin-1-yl]-ethyl}-amide (R)-N-((R)-1-(4-(2-((1H-1,2,4-triazol-1-yl)methyl)phenyl)piperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide BDBM50134486 (3R)-N-[(alphaR)-alpha-[4-[2-(1H-1,2,4-Triazole-1-ylmethyl)phenyl]piperazinocarbonyl]-4-chlorophenethyl]-1,2,3,4-tetrahydroisoquinoline-3beta-carboxamide LS-193659 [ Show all ]
Inchi Key	PKHOEKKVDQTOOR-FQLXRVMXSA-N
Inchi ID	InChI=1S/C32H34ClN7O2/c33-27-11-9-23(10-12-27)17-29(37-31(41)28-18-24-5-1-2-6-25(24)19-35-28)32(42)39-15-13-38(14-16-39)30-8-4-3-7-26(30)20-40-22-34-21-36-40/h1-12,21-22,28-29,35H,13-20H2,(H,37,41)/t28-,29-/m1/s1
PubChem CID	24848995
ChEMBL	CHEMBL340355
IUPHAR	N/A
BindingDB	50134486
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
EC50	80.0 nM	PMID15357964, PMID14552781	BindingDB,ChEMBL
EC50	110.0 nM	PMID15357964, PMID15615531	BindingDB,ChEMBL
IA	100.0 %	PMID15357964	ChEMBL
Intrinsic activity	105.0 %	PMID15615531	ChEMBL
Ki	270.0 nM	PMID18682322, PMID15357964, PMID15615531	BindingDB,ChEMBL
Stimulation	100.0 %	PMID14552781	ChEMBL

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