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	CHEMBL146845
Molecular formula	C24H31N3O3S
IUPAC name	N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propylamino)phenyl]benzenesulfonamide
Molecular weight	441.59
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	6.1
Synonyms	SCHEMBL6769898 4''-Isobutyl-2''-propylamino-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide BDBM50068677 n-(3,4-dimethyl-5-isoxazolyl)-4'-(2-methylpropyl)-2'-(propylamino)-[1,1'-biphenyl]-2-sulfonamide N-(3,4-Dimethylisoxazole-5-yl)-2'-(propylamino)-4'-(2-methylpropyl)-1,1'-biphenyl-2-sulfonamide AQJXXSDUHOILFS-UHFFFAOYSA-N [ Show all ]
Inchi Key	AQJXXSDUHOILFS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H31N3O3S/c1-6-13-25-22-15-19(14-16(2)3)11-12-20(22)21-9-7-8-10-23(21)31(28,29)27-24-17(4)18(5)26-30-24/h7-12,15-16,25,27H,6,13-14H2,1-5H3
PubChem CID	10599293
ChEMBL	CHEMBL146845
IUPHAR	N/A
BindingDB	50068677
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	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
11839	Endothelin receptor type B	P21451	Ednrb	Rattus norvegicus (Rat)	442
11838	Endothelin-1 receptor	P25101	EDNRA	Homo sapiens (Human)	427
11840	Endothelin-1 receptor	P26684	Ednra	Rattus norvegicus (Rat)	426

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