Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

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	MLS000572885
Molecular formula	C24H21ClN2O2
IUPAC name	2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
Molecular weight	404.894
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	5.2
Synonyms	2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione BDBM79534 HMS2171E23 UNM000000635401 2-{[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-5,5-dimethylcyclohexane-1,3-dione CBMicro_002262 2-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methylene]-5,5-dimethyl-cyclohexane-1,3-quinone AC1LQ9JM cid_1345509 SMSF0018266 2-{[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-5,5-dimethyl-1,3-cyclohexanedione BIM-0002481.P001 HMS3308P05 ZINC1181900 313273-04-0 MolPort-000-420-997 2-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methylidene]-5,5-dimethyl-cyclohexane-1,3-dione AKOS001666748 DTXSID30361878 STK701730 2-{[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-5,5-dimethylcyclohexane-1,3-dione CB04138 MCULE-9507708385 2-[[3-(4-chlorophenyl)-1-phenyl-4-pyrazolyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione CHEMBL1528569 SMR000194522 [ Show all ]
Inchi Key	CCVYYARDAZOYCG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H21ClN2O2/c1-24(2)13-21(28)20(22(29)14-24)12-17-15-27(19-6-4-3-5-7-19)26-23(17)16-8-10-18(25)11-9-16/h3-12,15H,13-14H2,1-2H3
PubChem CID	1345509
ChEMBL	CHEMBL1528569
IUPHAR	N/A
BindingDB	79534
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
EC50	35300.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417