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	BRN 5841483
Molecular formula	C23H24N6O5S
IUPAC name	2-[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2,4-dinitroanilino]benzonitrile
Molecular weight	496.542
Hydrogen bond acceptor	10
Hydrogen bond donor	2
XlogP	5.0
Synonyms	2-[5-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethylamino]-2,4-dinitroanilino]benzonitrile AC1MILJC CTK0I3871 Benzonitrile, 2-((5-((2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)amino)-2,4-dinitrophenyl)amino)- N-[2-[[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-2,4-dinitro-N'-(2-cyanophenyl)benzene-1,5-diamine 2-{5-[2-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethylamino]-2,4-dinitro-phenylamino}-benzonitrile ACMC-20n1qi DTXSID50162162 142744-29-4 Benzonitrile, 2-[[5-[[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]amino]-2,4-dinitrophenyl]amino]- CHEMBL106082 BDBM50004658 LS-38698 [ Show all ]
Inchi Key	MVJGXHDGHVCSQW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H24N6O5S/c1-27(2)14-17-7-8-18(34-17)15-35-10-9-25-20-11-21(23(29(32)33)12-22(20)28(30)31)26-19-6-4-3-5-16(19)13-24/h3-8,11-12,25-26H,9-10,14-15H2,1-2H3
PubChem CID	3072515
ChEMBL	CHEMBL106082
IUPHAR	N/A
BindingDB	50004658
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
215065	Muscarinic acetylcholine receptor M1	P12657	Chrm1	Mus musculus (Mouse)	460
215064	Muscarinic acetylcholine receptor M2	P10980	Chrm2	Rattus norvegicus (Rat)	466

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