Zhang Lab

University of Michigan

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 ●DMFold ●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	CHEMBL373167
Molecular formula	C24H24N2O4S
IUPAC name	N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide
Molecular weight	436.526
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	3.7
Synonyms	BDBM50178176 N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl)-N-(4-methoxyphenyl)benzenesulfonamide STK360846 HMS1797L21 Oprea1_352574 AKOS000595075 MLS000713602 SR-01000464219 N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide ZINC877300 HMS2625F11 Oprea1_461239 BAS 02717151 MolPort-001-982-544 SR-01000464219-1 NCGC00099140-01 MCULE-9581752399 SMR000273083 [ Show all ]
Inchi Key	BZGWOAPYSQGIIV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H24N2O4S/c1-30-22-13-11-21(12-14-22)26(31(28,29)23-9-3-2-4-10-23)18-24(27)25-16-15-19-7-5-6-8-20(19)17-25/h2-14H,15-18H2,1H3
PubChem CID	1135733
ChEMBL	CHEMBL373167
IUPHAR	N/A
BindingDB	50178176
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
36437	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371
36438	Oxytocin receptor	P30559	OXTR	Homo sapiens (Human)	389
36439	Vasopressin V1a receptor	P37288	AVPR1A	Homo sapiens (Human)	418

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218