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	MLS000830378
Molecular formula	C28H26F3N3O2
IUPAC name	methyl (6S)-3-benzyl-2-benzylimino-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
Molecular weight	493.53
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	5.3
Synonyms	BDBM79290 cid_42601104 (4S)-6-methyl-1-(phenylmethyl)-2-[(phenylmethyl)amino]-4-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid methyl ester methyl (4S)-1-benzyl-2-(benzylamino)-6-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate SMR000672084 CHEMBL1702299 (4S)-1-benzyl-2-(benzylamino)-6-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid methyl ester methyl (4S)-6-methyl-1-(phenylmethyl)-2-[(phenylmethyl)amino]-4-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate [ Show all ]
Inchi Key	CNTLZAQKZNARDW-VWLOTQADSA-N
Inchi ID	InChI=1S/C28H26F3N3O2/c1-19-24(26(35)36-2)25(22-14-9-15-23(16-22)28(29,30)31)33-27(32-17-20-10-5-3-6-11-20)34(19)18-21-12-7-4-8-13-21/h3-16,25H,17-18H2,1-2H3,(H,32,33)/t25-/m0/s1
PubChem CID	135871468
ChEMBL	CHEMBL1702299
IUPHAR	N/A
BindingDB	79290
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

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
46314	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
46313	Neurotensin receptor type 1	P30989	NTSR1	Homo sapiens (Human)	418

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