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	MLS000077260
Molecular formula	C16H16N4OS2
IUPAC name	N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
Molecular weight	344.451
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	3.9
Synonyms	483977-84-0 HMS2164G03 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylpyrimidin-2-yl)sulfanyl]acetamide N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-2-((4-methylpyrimidin-2-yl)thio)acetamide BAS 03212335 STK135624 CHEMBL1566487 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide AC1LCPEA HMS3315K16 N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-(4-methyl-pyrimidin-2-ylsulfanyl)-acetamide regid851321 BDBM36869 MolPort-001-989-773 ZINC419503 cid_653892 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-2-pyrimidinyl)thio]acetamide AKOS003790243 MCULE-6187947087 N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[(4-methylpyrimidin-2-yl)thio]acetamide SMR000012077 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanyl-ethanamide [ Show all ]
Inchi Key	JEZSJYMVVWXKKF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H16N4OS2/c1-10-6-7-18-16(19-10)22-9-14(21)20-15-12(8-17)11-4-2-3-5-13(11)23-15/h6-7H,2-5,9H2,1H3,(H,20,21)
PubChem CID	653892
ChEMBL	CHEMBL1566487
IUPHAR	N/A
BindingDB	36869
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
149359	Galanin receptor type 3	O60755	GALR3	Homo sapiens (Human)	368
149358	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
149357	Sphingosine 1-phosphate receptor 1	P21453	S1PR1	Homo sapiens (Human)	382
149360	Thyrotropin receptor	P16473	TSHR	Homo sapiens (Human)	764

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