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	CHEMBL62445
Molecular formula	C19H18N4S
IUPAC name	4-phenyl-8-piperazin-1-yl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
Molecular weight	334.441
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	4.3
Synonyms	BDBM50407787 SCHEMBL7306033
Inchi Key	DYFVORIBDGMRNZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H18N4S/c1-2-5-14(6-3-1)17-13-15-19(24-17)23-10-4-7-16(23)18(21-15)22-11-8-20-9-12-22/h1-7,10,13,20H,8-9,11-12H2
PubChem CID	10568745
ChEMBL	CHEMBL62445
IUPHAR	N/A
BindingDB	50407787
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
71960	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
71962	5-hydroxytryptamine receptor 1B	P28564	Htr1b	Rattus norvegicus (Rat)	386
71963	5-hydroxytryptamine receptor 1D	P79400	HTR1D	Sus scrofa (Pig)	291
71961	5-hydroxytryptamine receptor 2A	Q75Z89	HTR2A	Bos taurus (Bovine)	470
71964	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458

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