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	61627-58-5
Molecular formula	C12H14N2OS
IUPAC name	N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
Molecular weight	234.317
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	3.1
Synonyms	CHEMBL1956428 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)propanamide SCHEMBL11369250 AK167271 DTXSID70355635 N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)propanamide ST50005659 BDBM50365988 MCULE-4427917380 Oprea1_734257 ZINC322143 CTK2D5987 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide SR-01000359656 AC1LFXM0 AKOS000563028 HMS1676H02 N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)propionamide STK947776 MolPort-000-916-144 Propanamide, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)- AH-034/08840045 DS-9463 N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-propionamide SR-01000359656-1 BAS 00888585 KS-00000SVS Oprea1_726323 Z27369008 [ Show all ]
Inchi Key	CIQULTXYCPXNMG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H14N2OS/c1-2-11(15)14-12-9(7-13)8-5-3-4-6-10(8)16-12/h2-6H2,1H3,(H,14,15)
PubChem CID	810647
ChEMBL	CHEMBL1956428
IUPHAR	N/A
BindingDB	50365988
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
42909	Vasoactive intestinal polypeptide receptor 1	P30083	Vipr1	Rattus norvegicus (Rat)	459

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