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 5356615
Molecular formula	C22H36N2O2S2
IUPAC name	1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
Molecular weight	424.662
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	3.9
Synonyms	AC1MIKNE 138878-46-3 5,5'-(1,6-Hexanediylbis(thiomethylene))bis(N,N-dimethyl-2-furanmethanamine) LS-70243 BDBM50005509 2,2'-[1,6-Hexanediylbis(thiomethylene)]bis[5-(dimethylaminomethyl)furan] CHEMBL268499 {5-[6-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-hexylsulfanylmethyl]-furan-2-ylmethyl}-dimethyl-amine 1-[5-[6-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine 2-Furanmethanamine, 5,5'-(1,6-hexanediylbis(thiomethylene))bis(N,N-dimethyl- DTXSID70160827 [ Show all ]
Inchi Key	ZRDXAEKCZXNZEQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H36N2O2S2/c1-23(2)15-19-9-11-21(25-19)17-27-13-7-5-6-8-14-28-18-22-12-10-20(26-22)16-24(3)4/h9-12H,5-8,13-18H2,1-4H3
PubChem CID	3071775
ChEMBL	CHEMBL268499
IUPHAR	N/A
BindingDB	50005509
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
435496	Muscarinic acetylcholine receptor M1	P12657	Chrm1	Mus musculus (Mouse)	460
435495	Muscarinic acetylcholine receptor M2	Q9ERZ4	Chrm2	Mus musculus (Mouse)	466

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