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	CHEMBL139256
Molecular formula	C28H36F3N3O2
IUPAC name	N-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-[2-(trifluoromethyl)phenyl]acetamide
Molecular weight	503.61
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	5.2
Synonyms	SCHEMBL7938471 BDBM50094118 N-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(2-methoxy-phenyl)-ethyl]-2-(2-trifluoromethyl-phenyl)-acetamide
Inchi Key	AKHKAZRGQQPVBT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H36F3N3O2/c1-36-26-14-8-6-12-23(26)25(34-17-15-33(16-18-34)22-10-3-2-4-11-22)20-32-27(35)19-21-9-5-7-13-24(21)28(29,30)31/h5-9,12-14,22,25H,2-4,10-11,15-20H2,1H3,(H,32,35)
PubChem CID	21994308
ChEMBL	CHEMBL139256
IUPHAR	N/A
BindingDB	50094118
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. 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
7547	Substance-P receptor	P25103	TACR1	Homo sapiens (Human)	407

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