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	CHEMBL187503
Molecular formula	C28H27N3O3
IUPAC name	N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-[4-(3-cyanophenyl)phenyl]acetamide
Molecular weight	453.542
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	4.4
Synonyms	BDBM50168540 N-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-2-(3''-cyano-biphenyl-4-yl)-acetamide
Inchi Key	KTUKTIFKDJOEIN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H27N3O3/c29-17-21-2-1-3-24(14-21)23-7-4-20(5-8-23)16-28(32)30-25-10-12-31(13-11-25)18-22-6-9-26-27(15-22)34-19-33-26/h1-9,14-15,25H,10-13,16,18-19H2,(H,30,32)
PubChem CID	44397221
ChEMBL	CHEMBL187503
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
178045	Melanin-concentrating hormone receptor 1	Q8JZL2	Mchr1	Mus musculus (Mouse)	353
178046	Melanin-concentrating hormone receptor 1	Q99705	MCHR1	Homo sapiens (Human)	422

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