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	CHEMBL54125
Molecular formula	C22H21FN4
IUPAC name	4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[1,2-a]quinoxaline
Molecular weight	360.436
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	4.7
Synonyms	BDBM50408155 SCHEMBL8570057 4-[4-(4-Fluorobenzyl)-1-piperazinyl]pyrrolo[1,2-a]quinoxaline
Inchi Key	AASFRXJJHSMTFI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H21FN4/c23-18-9-7-17(8-10-18)16-25-12-14-26(15-13-25)22-21-6-3-11-27(21)20-5-2-1-4-19(20)24-22/h1-11H,12-16H2
PubChem CID	10546440
ChEMBL	CHEMBL54125
IUPHAR	N/A
BindingDB	50408155
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
486	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
488	5-hydroxytryptamine receptor 1B	P28564	Htr1b	Rattus norvegicus (Rat)	386
487	5-hydroxytryptamine receptor 1D	P79400	HTR1D	Sus scrofa (Pig)	291
490	5-hydroxytryptamine receptor 2A	Q75Z89	HTR2A	Bos taurus (Bovine)	470
489	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458

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