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	BDBM54304
Molecular formula	C21H18BrN3O3S
IUPAC name	[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
Molecular weight	472.357
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	4.7
Synonyms	2-[(4-bromo-2,5-dimethylphenyl)thio]acetic acid [3-cyano-3-(1,3-dihydrobenzimidazol-2-ylidene)-2-oxopropyl] ester cid_5679921 [3-cyano-3-(1,3-dihydrobenzimidazol-2-ylidene)-2-oxidanylidene-propyl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate 2-[(4-bromo-2,5-dimethyl-phenyl)thio]acetic acid [3-cyano-3-(1,3-dihydrobenzimidazol-2-ylidene)-2-keto-propyl] ester
Inchi Key	FWUWEEVQZWOUJS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H18BrN3O3S/c1-12-8-19(13(2)7-15(12)22)29-11-20(27)28-10-18(26)14(9-23)21-24-16-5-3-4-6-17(16)25-21/h3-8,14H,10-11H2,1-2H3,(H,24,25)
PubChem CID	40578200
ChEMBL	N/A
IUPHAR	N/A
BindingDB	54304
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
89238	G-protein coupled receptor 35	Q9HC97	GPR35	Homo sapiens (Human)	309

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