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	CHEMBL1080735
Molecular formula	C28H24F3N3O2
IUPAC name	[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone
Molecular weight	491.514
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	5.4
Synonyms	BDBM50312780 (S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl)(2''-(trifluoromethyl)biphenyl-4-yl)methanone
Inchi Key	CZUGKEKGXKWONC-SFHVURJKSA-N
Inchi ID	InChI=1S/C28H24F3N3O2/c1-18-17-33(14-15-34(18)27(36)22-11-8-20-12-13-32-25(20)16-22)26(35)21-9-6-19(7-10-21)23-4-2-3-5-24(23)28(29,30)31/h2-13,16,18,32H,14-15,17H2,1H3/t18-/m0/s1
PubChem CID	46880630
ChEMBL	CHEMBL1080735
IUPHAR	N/A
BindingDB	50312780
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

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
54676	5-hydroxytryptamine receptor 2A	P28223	HTR2A	Homo sapiens (Human)	471
54682	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458
54680	Alpha-2A adrenergic receptor	P08913	ADRA2A	Homo sapiens (Human)	450
54683	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
54684	D(3) dopamine receptor	P35462	DRD3	Homo sapiens (Human)	400
54675	Growth hormone secretagogue receptor type 1	Q92847	GHSR	Homo sapiens (Human)	366
54678	Growth hormone secretagogue receptor type 1	O08725	Ghsr	Rattus norvegicus (Rat)	364
54681	Histamine H2 receptor	P25021	HRH2	Homo sapiens (Human)	359
54679	Kappa-type opioid receptor	P41145	OPRK1	Homo sapiens (Human)	380
54685	Mu-type opioid receptor	P35372	OPRM1	Homo sapiens (Human)	400
54677	Muscarinic acetylcholine receptor M3	P20309	CHRM3	Homo sapiens (Human)	590

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