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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	CHEMBL3086356
Molecular formula	C50H67FN8O10
IUPAC name	2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-[4-[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
Molecular weight	959.13
Hydrogen bond acceptor	15
Hydrogen bond donor	5
XlogP	2.9
Synonyms	BDBM50443382 2-[1-[2-Isopropyl-4-[methyl 3-[methyl 4-[1-(2-fluoro-2-deoxy-beta-D-glucopyranosyl)-1H-1,2,3-triazole-4-yl]butylamino]propylcarbamoyl]phenyl]-5-(2,6-dimethoxyphenyl)-1H-pyrazole-3-ylcarbonylamino]adamantane-2-carboxylic acid
Inchi Key	BTGHVQLCWVPIKL-FWCFWDTMSA-N
Inchi ID	InChI=1S/C50H67FN8O10/c1-28(2)35-24-31(47(64)57(4)18-10-17-56(3)16-8-7-11-34-26-58(55-53-34)48-43(51)45(62)44(61)41(27-60)69-48)14-15-37(35)59-38(42-39(67-5)12-9-13-40(42)68-6)25-36(54-59)46(63)52-50(49(65)66)32-20-29-19-30(22-32)23-33(50)21-29/h9,12-15,24-26,28-30,32-33,41,43-45,48,60-62H,7-8,10-11,16-23,27H2,1-6H3,(H,52,63)(H,65,66)/t29?,30?,32?,33?,41-,43-,44-,45-,48-,50?/m1/s1
PubChem CID	72737612
ChEMBL	CHEMBL3086356
IUPHAR	N/A
BindingDB	50443382
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	0.98 nM	PMID24160350	BindingDB
Ki	0.98 nM	PMID24160350	ChEMBL

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