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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	NEUROTENSIN
Molecular formula	C78H121N21O20
IUPAC name	(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Molecular weight	1672.95
Hydrogen bond acceptor	23
Hydrogen bond donor	21
XlogP	-3.7
Synonyms	58889-67-1 MolPort-016-581-032 Neurotensin, tyrosine(11)- Neurotensin (ox) pGlu-Leu-Tyr-Glu-Asn-Lys-Pro-Arg-Arg-Pro-Tyr-Ile-Leu (D-Tyr11)neurotensin GTPL1579 Neurotensin, >=90% (HPLC) 889N671 NCGC00167274-01 NT(1-13) CHEMBL407196 Neurotensin (ox), 11-D-tyrosine- pGlu-Leu-Tyr-Glu-Asn-Lys-Pro-Arg-Arg-Pro-Tyr-Ile-Leu-OH 11-Tyr-neurotensin MFCD00076678 Neurotensin, tyr(11)- 55508-42-4 BDBM50130880 pGlu(1)-Leu(2)-Tyr(3)-Glu(4)-Asn(5)-Lys(6)-Pro(7)-Arg(8)-Arg(9)-Pro(10)-Tyr(11)-Ile(12)-Leu(13)-OH D0H8AI Neurotensin 1-13 [ Show all ]
Inchi Key	PCJGZPGTCUMMOT-ISULXFBGSA-N
Inchi ID	InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
PubChem CID	25077406
ChEMBL	CHEMBL407196
IUPHAR	1579
BindingDB	50130880
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Activity	0.16 nM	PMID18321036	ChEMBL
Activity	100.0 %	PMID18276136	ChEMBL
EC50	0.23 nM	PMID19195889	BindingDB,ChEMBL
EC50	1.6 nM	PMID21446649	BindingDB,ChEMBL
EC50	1.98 nM	PMID19290594	BindingDB,ChEMBL
EC50	2.0 nM	PMID19290594	BindingDB,ChEMBL
EC50	310.0 nM	PMID18849166	BindingDB,ChEMBL
Emax	100.0 %	PMID19195889, PMID18849166	ChEMBL
IC50	0.2 nM	PMID12852770	BindingDB,ChEMBL
IC50	0.24 nM	PMID23582449	ChEMBL
IC50	0.24 nM	PMID23582449	BindingDB
IC50	0.33 nM	PMID23466604	BindingDB
IC50	0.33 nM	PMID23466604	ChEMBL
IC50	0.46 nM	PMID16854083	BindingDB,ChEMBL
IC50	0.49 nM	PMID26988801, PMID27876250	ChEMBL
IC50	0.62 nM	PMID16854083	BindingDB,ChEMBL
IC50	1.4 nM	PMID18588282	ChEMBL
IC50	1.8 nM	PMID18983139	ChEMBL
IC50	2.19 nM	PMID19290594	BindingDB,ChEMBL
IC50	4.9 nM	PMID26988801, PMID27876250	BindingDB
IC50	6.03 nM	PMID18849166	BindingDB,ChEMBL
Kd	0.51 nM	PMID24160350	BindingDB
Kd	0.51 nM	PMID24160350	ChEMBL
Kd	0.59 nM	PMID21446649	BindingDB
Kd	0.59 nM	PMID21446649	ChEMBL
Ki	0.199526 - 5.01187 nM	PMID11723247, PMID10930533	IUPHAR
Ki	0.27 nM	PMID23466604	ChEMBL
Ki	0.27 nM	PMID23466604	BindingDB
Ki	1.5 nM	PMID18983139	ChEMBL
Ki	1.64 nM	PMID19290594	BindingDB,ChEMBL
Ki	2.1 nM	PMID18809332	BindingDB,ChEMBL

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