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	3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one
Molecular formula	C20H21F3N4O
IUPAC name	3-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one
Molecular weight	390.41
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	3.3
Synonyms	MCULE-4818634109 AS-35137 PDSP2_001313 BDBM84952 EBD6396 ST096086 AKOS015899995 NSC_127941 1-(2-{4-[4-(trifluoromethyl)phenyl]piperazinyl}ethyl)-3-hydrobenzimidazol-2-on e BC682546 SB18524 AC-1628 CAS_127941 LS-173616 ZINC52580607 AN-438 PDSP1_001329 BCP9000690 DTXSID30168445 SCHEMBL678268 AC1L2SWZ [ Show all ]
Inchi Key	CCIZQGRSEAHATK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H21F3N4O/c21-20(22,23)15-5-7-16(8-6-15)26-12-9-25(10-13-26)11-14-27-18-4-2-1-3-17(18)24-19(27)28/h1-8H,9-14H2,(H,24,28)
PubChem CID	127941
ChEMBL	N/A
IUPHAR	N/A
BindingDB	84952
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
38622	5-hydroxytryptamine receptor 1A	P19327	Htr1a	Rattus norvegicus (Rat)	422
38625	5-hydroxytryptamine receptor 1B	P28564	Htr1b	Rattus norvegicus (Rat)	386
38624	5-hydroxytryptamine receptor 1D	P28565	Htr1d	Rattus norvegicus (Rat)	374
555620	5-hydroxytryptamine receptor 2A	P14842	Htr2a	Rattus norvegicus (Rat)	471
38623	5-hydroxytryptamine receptor 2C	P08909	Htr2c	Rattus norvegicus (Rat)	460
555621	5-hydroxytryptamine receptor 4	Q62758	Htr4	Rattus norvegicus (Rat)	406

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