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	MLS000418503
Molecular formula	C21H13N3OS
IUPAC name	2-[1-[(Z)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile
Molecular weight	355.415
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	4.8
Synonyms	2-[1-[(Z)-2-phenyl-1-(2-thenoyl)vinyl]-2-pyridylidene]malononitrile CHEMBL1403085 2-[1-[(Z)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile BDBM65196 2-[1-[(Z)-3-oxidanylidene-1-phenyl-3-thiophen-2-yl-prop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile cid_5997787 AC1O0OTC SMR000265051 2-[1-[(Z)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile HMS2604K21 AKOS001019005 [ Show all ]
Inchi Key	ACPFNRHMOAPTCY-UYRXBGFRSA-N
Inchi ID	InChI=1S/C21H13N3OS/c22-14-17(15-23)18-9-4-5-11-24(18)19(13-16-7-2-1-3-8-16)21(25)20-10-6-12-26-20/h1-13H/b19-13-
PubChem CID	5997787
ChEMBL	CHEMBL1403085
IUPHAR	N/A
BindingDB	N/A
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
1762	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371

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