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GLASS

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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	MLS000054481
Molecular formula	C26H39N3O2
IUPAC name	2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol
Molecular weight	425.617
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.5
Synonyms	2,6-di-tert-butyl-4-{[4-(2-hydroxyethyl)piperazin-1-yl](pyridin-3-yl)methyl}phenol AKOS016290537 Oprea1_584601 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol STL487361 AC1MH96K HMS2485C12 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)-1-piperazinyl]-(3-pyridinyl)methyl]phenol BDBM70339 MLS002637162 SMR000060833 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazino]-(3-pyridyl)methyl]phenol CHEMBL1458840 2,6-bis(tert-butyl)-4-{[4-(2-hydroxyethyl)piperazinyl]-3-pyridylmethyl}phenol AKOS000808271 MCULE-2169402995 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-yl-methyl]phenol BRD-A12900759-001-09-8 MolPort-000-422-621 ST50037433 cid_2998271 [ Show all ]
Inchi Key	BCZBEPCVKBTUCC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H39N3O2/c1-25(2,3)21-16-20(17-22(24(21)31)26(4,5)6)23(19-8-7-9-27-18-19)29-12-10-28(11-13-29)14-15-30/h7-9,16-18,23,30-31H,10-15H2,1-6H3
PubChem CID	2998271
ChEMBL	CHEMBL1458840
IUPHAR	N/A
BindingDB	70339
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	25120.0 nM	PubChem BioAssay data set	ChEMBL

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