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	CHEMBL572984
Molecular formula	C32H41N3O6S2
IUPAC name	1-[2-[1-(2,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(2-phenylethyl)piperidin-4-amine
Molecular weight	627.815
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	4.8
Synonyms	BDBM50299356 1-(2-(1-(2,4-dimethoxyphenylsulfonyl)-1,2,3,4-tetrahydroquinolin-2-yl)ethylsulfonyl)-N-phenethylpiperidin-4-amine
Inchi Key	YPEFEMMVRUXHMR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C32H41N3O6S2/c1-40-29-14-15-32(31(24-29)41-2)43(38,39)35-28(13-12-26-10-6-7-11-30(26)35)19-23-42(36,37)34-21-17-27(18-22-34)33-20-16-25-8-4-3-5-9-25/h3-11,14-15,24,27-28,33H,12-13,16-23H2,1-2H3
PubChem CID	45483243
ChEMBL	CHEMBL572984
IUPHAR	N/A
BindingDB	50299356
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

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
415857	Vasopressin V1a receptor	P37288	AVPR1A	Homo sapiens (Human)	418
415856	Vasopressin V1b receptor	P47901	AVPR1B	Homo sapiens (Human)	424
415858	Vasopressin V1b receptor	P48974	Avpr1b	Rattus norvegicus (Rat)	425

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