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	CHEMBL100624
Molecular formula	C20H24N4O4S
IUPAC name	N-[4-[2-hydroxy-3-[(4-imidazol-1-ylphenyl)methylamino]propoxy]phenyl]methanesulfonamide
Molecular weight	416.496
Hydrogen bond acceptor	7
Hydrogen bond donor	3
XlogP	1.1
Synonyms	BDBM50010838 N-{4-[2-Hydroxy-3-(4-imidazol-1-yl-benzylamino)-propoxy]-phenyl}-methanesulfonamide 1-[4-(1H-Imidazol-1-yl)benzylamino]-3-[4-(methylsulfonylamino)phenoxy]-2-propanol
Inchi Key	LGBOEQXBWBWQKT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H24N4O4S/c1-29(26,27)23-17-4-8-20(9-5-17)28-14-19(25)13-22-12-16-2-6-18(7-3-16)24-11-10-21-15-24/h2-11,15,19,22-23,25H,12-14H2,1H3
PubChem CID	14739893
ChEMBL	CHEMBL100624
IUPHAR	N/A
BindingDB	50010838
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
186486	Beta-1 adrenergic receptor	P08588	ADRB1	Homo sapiens (Human)	477
186487	Beta-2 adrenergic receptor	P54833	ADRB2	Canis lupus familiaris (Dog)	415

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