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	MLS000732565
Molecular formula	C22H21F3N4O
IUPAC name	[1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
Molecular weight	414.432
Hydrogen bond acceptor	7
Hydrogen bond donor	0
XlogP	3.5
Synonyms	(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)[4-(trifluoromethyl)phenyl]methanone SMR000315535 HMS2722G05 MolPort-005-056-797 {1-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]piperidin-3-yl}[4-(trifluoromethyl)phenyl]methanone MCULE-1701359372 REGID_for_CID_16189864 CHEMBL1387467 [ Show all ]
Inchi Key	AMMHVSJYXZXGOV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H21F3N4O/c23-22(24,25)18-8-6-16(7-9-18)20(30)17-4-1-12-28(14-17)15-19-5-2-13-29(19)21-26-10-3-11-27-21/h2-3,5-11,13,17H,1,4,12,14-15H2
PubChem CID	16189864
ChEMBL	CHEMBL1387467
IUPHAR	N/A
BindingDB	N/A
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
9046	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
9045	Relaxin receptor 1	Q9HBX9	RXFP1	Homo sapiens (Human)	757

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