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	CHEMBL3959919
Molecular formula	C22H26Cl2N2O2S
IUPAC name	5-chloro-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzothiazole;hydrochloride
Molecular weight	453.422
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	None
Synonyms	SCHEMBL20359338 BDBM50199132
Inchi Key	CIEYQJXJQBPJAX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H25ClN2O2S.ClH/c1-26-19-11-15-8-10-25(14-16(15)12-20(19)27-2)9-4-3-5-22-24-18-13-17(23)6-7-21(18)28-22;/h6-7,11-13H,3-5,8-10,14H2,1-2H3;1H
PubChem CID	134154679
ChEMBL	CHEMBL3959919
IUPHAR	N/A
BindingDB	50199132
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	Partition coefficient log P of this ligand is not available.

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
548374	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
548373	5-hydroxytryptamine receptor 2A	P28223	HTR2A	Homo sapiens (Human)	471
548375	5-hydroxytryptamine receptor 2B	P41595	HTR2B	Homo sapiens (Human)	481
548371	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458
548378	5-hydroxytryptamine receptor 7	P34969	HTR7	Homo sapiens (Human)	479
548379	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
548372	D(3) dopamine receptor	P35462	DRD3	Homo sapiens (Human)	400
548376	D(4) dopamine receptor	P30729	Drd4	Rattus norvegicus (Rat)	387
548377	Histamine H1 receptor	P35367	HRH1	Homo sapiens (Human)	487

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