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	Oxytocin receptor
Species	Homo sapiens (Human)
Gene	OXTR
Synonym	OTR OT-R OT receptor
Disease	Threatened pre-term labour Postpartum haemorrhage Premature ejaculation Miscarriage Female sexual dysfunction Erectile dysfunction Autism Androgen decline [ Show all ]
Length	389
Amino acid sequence	MEGALAANWSAEAANASAAPPGAEGNRTAGPPRRNEALARVEVAVLCLILLLALSGNACVLLALRTTRQKHSRLFFFMKHLSIADLVVAVFQVLPQLLWDITFRFYGPDLLCRLVKYLQVVGMFASTYLLLLMSLDRCLAICQPLRSLRRRTDRLAVLATWLGCLVASAPQVHIFSLREVADGVFDCWAVFIQPWGPKAYITWITLAVYIVPVIVLAACYGLISFKIWQNLRLKTAAAAAAEAPEGAAAGDGGRVALARVSSVKLISKAKIRTVKMTFIIVLAFIVCWTPFFFVQMWSVWDANAPKEASAFIIVMLLASLNSCCNPWIYMLFTGHLFHELVQRFLCCSASYLKGRRLGETSASKKSNSSSFVLSHRSSSQRSCSQPSTA
UniProt	P30559
Protein Data Bank	N/A
GPCR-HGmod model	P30559
3D structure model	This predicted structure model is from GPCR-EXP P30559.
BioLiP	N/A
Therapeutic Target Database	T84486
ChEMBL	CHEMBL2049
IUPHAR	369
DrugBank	BE0000844

Ligand

Name	CHEMBL1684574
Molecular formula	C27H33ClN4O3
IUPAC name	2-[2-(3-chlorophenyl)-4-oxo-6-(3-piperidin-1-ylpropoxy)quinazolin-3-yl]-N-propan-2-ylacetamide
Molecular weight	497.036
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	4.5
Synonyms	2-(2-(3-chlorophenyl)-4-oxo-6-(3-(piperidin-1-yl)propoxy)quinazolin-3(4H)-yl)-N-isopropylacetamide BDBM50338811 MOMPUOVKLQCIDO-UHFFFAOYSA-N 2-[2-(3-Chlorophenyl)-4-oxo-6-(3-piperidin-1-ylpropoxy)-4H-quinazolin-3-yl]-N-isopropylacetamide SCHEMBL3116140
Inchi Key	MOMPUOVKLQCIDO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H33ClN4O3/c1-19(2)29-25(33)18-32-26(20-8-6-9-21(28)16-20)30-24-11-10-22(17-23(24)27(32)34)35-15-7-14-31-12-4-3-5-13-31/h6,8-11,16-17,19H,3-5,7,12-15,18H2,1-2H3,(H,29,33)
PubChem CID	11854507
ChEMBL	CHEMBL1684574
IUPHAR	N/A
BindingDB	50338811
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	<100000.0 nM	PMID21353540	BindingDB,ChEMBL

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