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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	CHEMBL3890335
Molecular formula	C34H54BrN7O7
IUPAC name	(2S)-2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-4-methylpentanoic acid
Molecular weight	752.752
Hydrogen bond acceptor	10
Hydrogen bond donor	7
XlogP	-1.2
Synonyms	BDBM50206709
Inchi Key	DJSRXHVXZKWCQM-NTBXWRTMSA-N
Inchi ID	InChI=1S/C34H54BrN7O7/c1-21(2)20-26(32(46)47)40-33(48)34(15-19-49-28(34)22-11-13-23(35)14-12-22)41-30(44)27-10-7-18-42(27)31(45)25(9-4-6-17-37)39-29(43)24(38)8-3-5-16-36/h11-14,21,24-28H,3-10,15-20,36-38H2,1-2H3,(H,39,43)(H,40,48)(H,41,44)(H,46,47)/t24-,25-,26-,27-,28?,34?/m0/s1
PubChem CID	134136231
ChEMBL	CHEMBL3890335
IUPHAR	N/A
BindingDB	50206709
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	67000.0 nM	PMID27842797	BindingDB,ChEMBL
Ki	95500.0 nM	PMID27842797	BindingDB,ChEMBL

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