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	CHEMBL3818128
Molecular formula	C19H23ClFN
IUPAC name	2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
Molecular weight	319.848
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	None
Synonyms	BDBM50182745 SCHEMBL20359673
Inchi Key	ABCIREFWVKRPQQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H22FN.ClH/c20-19-10-8-16(9-11-19)5-3-4-13-21-14-12-17-6-1-2-7-18(17)15-21;/h1-2,6-11H,3-5,12-15H2;1H
PubChem CID	127052757
ChEMBL	CHEMBL3818128
IUPHAR	N/A
BindingDB	50182745
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
521459	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
521462	5-hydroxytryptamine receptor 2A	P28223	HTR2A	Homo sapiens (Human)	471
521457	5-hydroxytryptamine receptor 2B	P41595	HTR2B	Homo sapiens (Human)	481
521458	5-hydroxytryptamine receptor 2C	P08909	Htr2c	Rattus norvegicus (Rat)	460
521456	5-hydroxytryptamine receptor 7	P34969	HTR7	Homo sapiens (Human)	479
521460	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
521454	D(3) dopamine receptor	P35462	DRD3	Homo sapiens (Human)	400
521455	D(4) dopamine receptor	P30729	Drd4	Rattus norvegicus (Rat)	387
521461	Histamine H1 receptor	P35367	HRH1	Homo sapiens (Human)	487

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