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	CHEMBL386320
Molecular formula	C25H24F3N3O
IUPAC name	(E)-N-(4-amino-2-cyclohexylquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
Molecular weight	439.482
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	5.9
Synonyms	BDBM50193635 SCHEMBL6202827 (E)-N-(4-amino-2-cyclohexylquinolin-6-yl)-3-(4-(trifluoromethyl)phenyl)acrylamide SCHEMBL6202833
Inchi Key	HUBNHNXKNZPWEP-MDWZMJQESA-N
Inchi ID	InChI=1S/C25H24F3N3O/c26-25(27,28)18-9-6-16(7-10-18)8-13-24(32)30-19-11-12-22-20(14-19)21(29)15-23(31-22)17-4-2-1-3-5-17/h6-15,17H,1-5H2,(H2,29,31)(H,30,32)/b13-8+
PubChem CID	10127348
ChEMBL	CHEMBL386320
IUPHAR	N/A
BindingDB	50193635
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
124131	Melanin-concentrating hormone receptor 1	Q99705	MCHR1	Homo sapiens (Human)	422
124132	Melanin-concentrating hormone receptor 2	Q969V1	MCHR2	Homo sapiens (Human)	340

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