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	CHEMBL291868
Molecular formula	C31H31N3O4S
IUPAC name	(4R)-1-(1-benzothiophene-2-carbonyl)-N-[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
Molecular weight	541.666
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.6
Synonyms	BDBM50030198 (R)-1-(Benzo[b]thiophene-2-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic acid [(R)-1-(benzyl-methyl-carbamoyl)-2-phenyl-ethyl]-amide
Inchi Key	ASZUNVYZNVUWFW-YFHSQZFMSA-N
Inchi ID	InChI=1S/C31H31N3O4S/c1-33(19-22-12-6-3-7-13-22)30(37)25(16-21-10-4-2-5-11-21)32-29(36)26-18-24(35)20-34(26)31(38)28-17-23-14-8-9-15-27(23)39-28/h2-15,17,24-26,35H,16,18-20H2,1H3,(H,32,36)/t24-,25-,26?/m1/s1
PubChem CID	44305927
ChEMBL	CHEMBL291868
IUPHAR	N/A
BindingDB	50030198
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

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
13756	Substance-P receptor	P30547	TACR1	Cavia porcellus (Guinea pig)	407

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