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	CHEMBL64067
Molecular formula	C20H21NO3
IUPAC name	(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
Molecular weight	323.392
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	1.5
Synonyms	11-(3-Dimethylamino-propylidene)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid SCHEMBL5056588 AJJNWHOAPWYEEB-IUXPMGMMSA-N BDBM50002091 (z)-11-(3-(dimethylamino)propylidene)-6,11-dihydrodibenz[b,e]oxepin-2-carboxylic acid SCHEMBL5056578 6,11-Dihydro-11-[(Z)-3-dimethylaminopropylidene]dibenz[b,e]oxepin-2-carboxylic acid [ Show all ]
Inchi Key	AJJNWHOAPWYEEB-IUXPMGMMSA-N
Inchi ID	InChI=1S/C20H21NO3/c1-21(2)11-5-8-17-16-7-4-3-6-15(16)13-24-19-10-9-14(20(22)23)12-18(17)19/h3-4,6-10,12H,5,11,13H2,1-2H3,(H,22,23)/b17-8-
PubChem CID	11485192
ChEMBL	CHEMBL64067
IUPHAR	N/A
BindingDB	50002091
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
6974	Histamine H1 receptor	P31389	HRH1	Cavia porcellus (Guinea pig)	488
6975	Muscarinic acetylcholine receptor M1	P08482	Chrm1	Rattus norvegicus (Rat)	460

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