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	CHEMBL414628
Molecular formula	C19H22IN3O3S
IUPAC name	6-iodo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-2,3-dihydroindole
Molecular weight	499.367
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	2.8
Synonyms	BDBM50403827 SCHEMBL6185776 6-Iodo-1-indolinyl 3-piperazino-4-methoxyphenyl sulfone
Inchi Key	JZKXKHVOIUMWCS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H22IN3O3S/c1-26-19-5-4-16(13-18(19)22-10-7-21-8-11-22)27(24,25)23-9-6-14-2-3-15(20)12-17(14)23/h2-5,12-13,21H,6-11H2,1H3
PubChem CID	10413595
ChEMBL	CHEMBL414628
IUPHAR	N/A
BindingDB	50403827
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
163817	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
163818	5-hydroxytryptamine receptor 1B	P28222	HTR1B	Homo sapiens (Human)	390
163826	5-hydroxytryptamine receptor 1D	P28221	HTR1D	Homo sapiens (Human)	377
163828	5-hydroxytryptamine receptor 1E	P28566	HTR1E	Homo sapiens (Human)	365
163830	5-hydroxytryptamine receptor 1F	P30939	HTR1F	Homo sapiens (Human)	366
163827	5-hydroxytryptamine receptor 2A	P28223	HTR2A	Homo sapiens (Human)	471
163820	5-hydroxytryptamine receptor 2B	P41595	HTR2B	Homo sapiens (Human)	481
163821	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458
163825	5-hydroxytryptamine receptor 4	Q13639	HTR4	Homo sapiens (Human)	388
163824	5-hydroxytryptamine receptor 6	P50406	HTR6	Homo sapiens (Human)	440
163822	5-hydroxytryptamine receptor 7	P34969	HTR7	Homo sapiens (Human)	479
163819	Alpha-1B adrenergic receptor	P35368	ADRA1B	Homo sapiens (Human)	520
163823	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
163829	D(3) dopamine receptor	P35462	DRD3	Homo sapiens (Human)	400

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