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	BRN 5360513
Molecular formula	C24H32N2O2S2
IUPAC name	1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
Molecular weight	444.652
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	3.8
Synonyms	BDBM50005502 2,2'-[1,4-Phenylenebis(methylene)bis(thiomethylene)]bis[5-(dimethylaminomethyl)furan] CHEMBL12472 {5-[4-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanylmethyl)-benzylsulfanylmethyl]-furan-2-ylmethyl}-dimethyl-amine 1-[5-[[4-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine 2-Furanmethanamine, 5,5'-(1,4-phenylenebis(methylenethiomethylene))bis(N,N-dimethyl- DTXSID60160831 AC1MIKNM 138878-53-2 5,5'-(1,4-Phenylenebis(methylenethiomethylene))bis(N,N-dimethyl-2-furanmethanamine) LS-70247 [ Show all ]
Inchi Key	BKKRKDDJCRFGHJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H32N2O2S2/c1-25(2)13-21-9-11-23(27-21)17-29-15-19-5-7-20(8-6-19)16-30-18-24-12-10-22(28-24)14-26(3)4/h5-12H,13-18H2,1-4H3
PubChem CID	3071779
ChEMBL	CHEMBL12472
IUPHAR	N/A
BindingDB	50005502
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
25866	Muscarinic acetylcholine receptor M1	P12657	Chrm1	Mus musculus (Mouse)	460
25867	Muscarinic acetylcholine receptor M2	Q9ERZ4	Chrm2	Mus musculus (Mouse)	466

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