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GLASS

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GPCR

Name	Neurotensin receptor type 1
Species	Homo sapiens (Human)
Gene	NTSR1
Synonym	NTSR1 NTS1 receptor NTRH NTR1 NTR NT-R-1 NT-1R neurotensin receptor type 1 neurotensin receptor 1 (high affinity) Levocabastin-insensitive neurotensin receptor High-affinity levocabastine-insensitive neurotensin receptor [ Show all ]
Disease	Acute or chronic pain Alcohol use disorders Pain Inflammatory bowel disease Neurological disease
Length	418
Amino acid sequence	MRLNSSAPGTPGTPAADPFQRAQAGLEEALLAPGFGNASGNASERVLAAPSSELDVNTDIYSKVLVTAVYLALFVVGTVGNTVTAFTLARKKSLQSLQSTVHYHLGSLALSDLLTLLLAMPVELYNFIWVHHPWAFGDAGCRGYYFLRDACTYATALNVASLSVERYLAICHPFKAKTLMSRSRTKKFISAIWLASALLAVPMLFTMGEQNRSADGQHAGGLVCTPTIHTATVKVVIQVNTFMSFIFPMVVISVLNTIIANKLTVMVRQAAEQGQVCTVGGEHSTFSMAIEPGRVQALRHGVRVLRAVVIAFVVCWLPYHVRRLMFCYISDEQWTPFLYDFYHYFYMVTNALFYVSSTINPILYNLVSANFRHIFLATLACLCPVWRRRRKRPAFSRKADSVSSNHTLSSNATRETLY
UniProt	P30989
Protein Data Bank	N/A
GPCR-HGmod model	P30989
3D structure model	This predicted structure model is from GPCR-EXP P30989.
BioLiP	N/A
Therapeutic Target Database	T02728
ChEMBL	CHEMBL4123
IUPHAR	309
DrugBank	N/A

Ligand

Name	MLS001003365
Molecular formula	C20H22N2O7S
IUPAC name	[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
Molecular weight	434.463
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	2.9
Synonyms	AC1MNCGY [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate SR-01000057638 HMS2708E20 [(4-phenylbutan-2-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate AKOS033487567 MolPort-004-277-162 4-mesyl-3-nitro-benzoic acid [2-keto-2-[(1-methyl-3-phenyl-propyl)amino]ethyl] ester CHEMBL1464832 SR-01000057638-1 781621-37-2 MCULE-5546596487 [2-oxidanylidene-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitro-benzoate BDBM71095 SMR000344844 4-methylsulfonyl-3-nitrobenzoic acid [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] ester cid_3350604 Z16345757 [ Show all ]
Inchi Key	CATKSXIRUDFSIO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H22N2O7S/c1-14(8-9-15-6-4-3-5-7-15)21-19(23)13-29-20(24)16-10-11-18(30(2,27)28)17(12-16)22(25)26/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,21,23)
PubChem CID	3350604
ChEMBL	CHEMBL1464832
IUPHAR	N/A
BindingDB	71095
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	9290.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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