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	SCHEMBL18211801
Molecular formula	C27H26FN3O3
IUPAC name	1-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]naphthalene-2-carboxamide
Molecular weight	459.521
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	3.8
Synonyms	BDBM261730 1-fluoro-N- ((3RS,4SR)-3- hydroxytetrahydro- 2H-pyran-4-yl)-4-(4- (1-methyl-1H- pyrazol-4-yl)benzyl)- 2-naphthamide US9708302, 16
Inchi Key	AEEAFUBVHJXXNM-DQEYMECFSA-N
Inchi ID	InChI=1S/C27H26FN3O3/c1-31-15-20(14-29-31)18-8-6-17(7-9-18)12-19-13-23(26(28)22-5-3-2-4-21(19)22)27(33)30-24-10-11-34-16-25(24)32/h2-9,13-15,24-25,32H,10-12,16H2,1H3,(H,30,33)/t24-,25-/m0/s1
PubChem CID	122675092
ChEMBL	N/A
IUPHAR	N/A
BindingDB	261730
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
557377	Muscarinic acetylcholine receptor M1	P08482	Chrm1	Rattus norvegicus (Rat)	460
557378	Muscarinic acetylcholine receptor M1	P11229	CHRM1	Homo sapiens (Human)	460

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