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	CHEMBL578192
Molecular formula	C33H31F4N5O3S
IUPAC name	N-[(1R)-1-[3-(4-cyanophenyl)-8-cyclopropylimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
Molecular weight	653.697
Hydrogen bond acceptor	10
Hydrogen bond donor	0
XlogP	5.1
Synonyms	BDBM50300905 N-{(R)-1-[3-(4-Cyano-phenyl)-8-cyclopropyl-imidazo[1,2-a]pyrazin-2-yl]-ethyl}-N-(1,1-dioxo-hexahydro-1lambda6-thiopyran-4-ylmethyl)-2-(3-fluoro-4-trifluoromethyl-phenyl)-acetamide
Inchi Key	NQDZXGBUJMRXDE-HXUWFJFHSA-N
Inchi ID	InChI=1S/C33H31F4N5O3S/c1-20(29-31(25-5-2-21(18-38)3-6-25)41-13-12-39-30(24-7-8-24)32(41)40-29)42(19-22-10-14-46(44,45)15-11-22)28(43)17-23-4-9-26(27(34)16-23)33(35,36)37/h2-6,9,12-13,16,20,22,24H,7-8,10-11,14-15,17,19H2,1H3/t20-/m1/s1
PubChem CID	45379650
ChEMBL	CHEMBL578192
IUPHAR	N/A
BindingDB	50300905
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

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
229452	C-X-C chemokine receptor type 3	P49682	CXCR3	Homo sapiens (Human)	368
229453	C-X-C chemokine receptor type 3	O88410	Cxcr3	Mus musculus (Mouse)	367

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