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	CHEMBL59413
Molecular formula	C22H25FN2O2S
IUPAC name	1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[(R)-phenylsulfinyl]methyl]piperidin-4-ol
Molecular weight	400.512
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	3.4
Synonyms	SCHEMBL9539955 4-(oxidosulfanyl)benzenemethyl-1-[2-(5-fluoro-1H-indol-3-yl)-ethyl]-piperidin-4-ol 1-[3-(5-Fluoro-1H-indol-3-yl)-ethyl]-4-(methylsulfinyl)benzene-piperidin-4-ol BDBM50097909
Inchi Key	VWIWOPFCNLLGBQ-MUUNZHRXSA-N
Inchi ID	InChI=1S/C22H25FN2O2S/c23-18-6-7-21-20(14-18)17(15-24-21)8-11-25-12-9-22(26,10-13-25)16-28(27)19-4-2-1-3-5-19/h1-7,14-15,24,26H,8-13,16H2/t28-/m1/s1
PubChem CID	44301859
ChEMBL	CHEMBL59413
IUPHAR	N/A
BindingDB	50097909
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
365943	Neuromedin-K receptor	P30098	TACR3	Cavia porcellus (Guinea pig)	440
365940	Substance-K receptor	P16610	Tacr2	Rattus norvegicus (Rat)	390
365941	Substance-K receptor	P21452	TACR2	Homo sapiens (Human)	398
365942	Substance-K receptor	Q64077	TACR2	Cavia porcellus (Guinea pig)	402

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