Zhang Lab

University of Michigan

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 ●DMFold ●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	CHEMBL430798
Molecular formula	C19H18F3N3O4S
IUPAC name	[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl] trifluoromethanesulfonate
Molecular weight	441.425
Hydrogen bond acceptor	9
Hydrogen bond donor	0
XlogP	3.2
Synonyms	183140-98-9 MolPort-042-665-651 GMC-2-83 Trifluoro-methanesulfonic acid 11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]oxazepin-2-yl ester GMC-283 BDBM50078062 ZINC14299682 D0A3OF [ Show all ]
Inchi Key	DQNCRNVCBHYBQP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H18F3N3O4S/c1-24-8-10-25(11-9-24)18-14-12-13(29-30(26,27)19(20,21)22)6-7-16(14)28-17-5-3-2-4-15(17)23-18/h2-7,12H,8-11H2,1H3
PubChem CID	10026300
ChEMBL	CHEMBL430798
IUPHAR	N/A
BindingDB	50078062
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
66463	5-hydroxytryptamine receptor 2A	P14842	Htr2a	Rattus norvegicus (Rat)	471
66468	5-hydroxytryptamine receptor 2C	P08909	Htr2c	Rattus norvegicus (Rat)	460
66466	D(1A) dopamine receptor	P18901	Drd1	Rattus norvegicus (Rat)	446
66464	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
66469	D(2) dopamine receptor	P61169	Drd2	Rattus norvegicus (Rat)	444
66465	D(3) dopamine receptor	P35462	DRD3	Homo sapiens (Human)	400
66471	D(4) dopamine receptor	P21917	DRD4	Homo sapiens (Human)	467
66467	Histamine H1 receptor	P31390	Hrh1	Rattus norvegicus (Rat)	486
66470	Muscarinic acetylcholine receptor M1	P11229	CHRM1	Homo sapiens (Human)	460

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218