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	CHEMBL577599
Molecular formula	C27H32ClN3O2S2
IUPAC name	1-[2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine
Molecular weight	530.142
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	5.4
Synonyms	BDBM50299338 1-(2-(1-(4-chlorophenylsulfonyl)-1,2,3,4-tetrahydroquinolin-2-yl)ethyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
Inchi Key	YWKPGWQHNFOGPP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H32ClN3O2S2/c28-22-8-11-26(12-9-22)35(32,33)31-24(10-7-21-4-1-2-6-27(21)31)15-18-30-16-13-23(14-17-30)29-20-25-5-3-19-34-25/h1-6,8-9,11-12,19,23-24,29H,7,10,13-18,20H2
PubChem CID	45483247
ChEMBL	CHEMBL577599
IUPHAR	N/A
BindingDB	50299338
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

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
420913	Vasopressin V1a receptor	P37288	AVPR1A	Homo sapiens (Human)	418
420912	Vasopressin V1b receptor	P48974	Avpr1b	Rattus norvegicus (Rat)	425
420914	Vasopressin V1b receptor	P47901	AVPR1B	Homo sapiens (Human)	424

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