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:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL541993
Molecular formula	C11H12ClF2N3
IUPAC name	(4S)-5-chloro-N-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine
Molecular weight	259.685
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	2.5
Synonyms	BDBM50371996
Inchi Key	JDPGHZDOBUGUDU-LURJTMIESA-N
Inchi ID	InChI=1S/C11H12ClF2N3/c1-6-10-7(12)3-2-4-8(10)17-11(16-6)15-5-9(13)14/h2-4,6,9H,5H2,1H3,(H2,15,16,17)/t6-/m0/s1
PubChem CID	136152964
ChEMBL	CHEMBL541993
IUPHAR	N/A
BindingDB	50371996
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
148380	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
148384	5-hydroxytryptamine receptor 1D	P28221	HTR1D	Homo sapiens (Human)	377
148383	5-hydroxytryptamine receptor 2A	P28223	HTR2A	Homo sapiens (Human)	471
148377	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458
148379	5-hydroxytryptamine receptor 5A	P35364	Htr5a	Rattus norvegicus (Rat)	357
148381	5-hydroxytryptamine receptor 5A	P47898	HTR5A	Homo sapiens (Human)	357
148378	5-hydroxytryptamine receptor 6	P50406	HTR6	Homo sapiens (Human)	440
148382	5-hydroxytryptamine receptor 7	P34969	HTR7	Homo sapiens (Human)	479

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