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	CHEMBL1202134
Molecular formula	C21H33F6N3O5
IUPAC name	8-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)octanamide;2,2,2-trifluoroacetic acid
Molecular weight	521.501
Hydrogen bond acceptor	13
Hydrogen bond donor	3
XlogP	None
Synonyms	N/A
Inchi Key	LUAZXZFLXZINKC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H31N3O.2C2HF3O2/c1-19(13-7-8-14-20-15-9-10-16-20)17(21)11-5-3-2-4-6-12-18;23-2(4,5)1(6)7/h2-6,9-16,18H2,1H3;2(H,6,7)
PubChem CID	49859977
ChEMBL	CHEMBL1202134
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons. Partition coefficient log P of this ligand is not available.

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
196395	Muscarinic acetylcholine receptor M3	P20309	CHRM3	Homo sapiens (Human)	590
196397	Muscarinic acetylcholine receptor M3	P08483	Chrm3	Rattus norvegicus (Rat)	589
196396	Muscarinic acetylcholine receptor M4	P08485	Chrm4	Rattus norvegicus (Rat)	478

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