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	CHEMBL135890
Molecular formula	C21H24N2O2S
IUPAC name	2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol
Molecular weight	368.495
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	3.7
Synonyms	2-(4-(3-(benzo[b]thiophen-3-yl)-3-hydroxypropyl)piperazin-1-yl)phenol SCHEMBL6598942 BDBM50102330 L018473 2-[4-(3-Benzo[b]thiophen-3-yl-3-hydroxy-propyl)-piperazin-1-yl]-phenol 1-(Benzo[b]thiophene-3-yl)-3-[4-(2-hydroxyphenyl)piperazino]-1-propanol LS-192362 [ Show all ]
Inchi Key	ABYMPOVMMYXTTE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H24N2O2S/c24-19(17-15-26-21-8-4-1-5-16(17)21)9-10-22-11-13-23(14-12-22)18-6-2-3-7-20(18)25/h1-8,15,19,24-25H,9-14H2
PubChem CID	10619048
ChEMBL	CHEMBL135890
IUPHAR	N/A
BindingDB	50102330
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
1306	5-hydroxytryptamine receptor 1A	P19327	Htr1a	Rattus norvegicus (Rat)	422
1307	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422

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