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	478261-70-0
Molecular formula	C18H11Cl2N3OS
IUPAC name	2-[(2,6-dichlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
Molecular weight	388.266
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	4.5
Synonyms	KS-000021CW 9L-587S BDBM50048227 ZINC4024984 2-[(2,6-dichlorobenzyl)sulfanyl]-4-hydroxy-6-phenyl-5-pyrimidinecarbonitrile CHEMBL3310768 AC1LSIPR MCULE-9381654481 Bionet1_002770 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxo-6-phenyl-1H-pyrimidine-5-carbonitrile HMS576G12 AKOS005104605 MolPort-002-882-821 2-{[(2,6-dichlorophenyl)methyl]sulfanyl}-4-hydroxy-6-phenylpyrimidine-5-carbonitrile [ Show all ]
Inchi Key	ATFOXCZQSXAQSV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H11Cl2N3OS/c19-14-7-4-8-15(20)13(14)10-25-18-22-16(11-5-2-1-3-6-11)12(9-21)17(24)23-18/h1-8H,10H2,(H,22,23,24)
PubChem CID	135534060
ChEMBL	CHEMBL3310768
IUPHAR	N/A
BindingDB	50048227
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
442193	C-X-C chemokine receptor type 2	P25025	CXCR2	Homo sapiens (Human)	360

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