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	CHEMBL355506
Molecular formula	C28H29Cl2N5O3
IUPAC name	1-[2-[(5R)-5-(3,4-dichlorophenyl)-3-(pyrazine-2-carbonyl)-1,3-oxazolidin-5-yl]ethyl]-4-phenylpiperidine-4-carboxamide
Molecular weight	554.472
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	3.2
Synonyms	1-[2-[(5R)-3-(2-Pyrazinylcarbonyl)-5-(3,4-dichlorophenyl)-5alpha-oxazolidinyl]ethyl]-4-phenylpiperidine-4-carboxamide
Inchi Key	ANHLAQSORCGQGS-NDEPHWFRSA-N
Inchi ID	InChI=1S/C28H29Cl2N5O3/c29-22-7-6-21(16-23(22)30)28(18-35(19-38-28)25(36)24-17-32-11-12-33-24)10-15-34-13-8-27(9-14-34,26(31)37)20-4-2-1-3-5-20/h1-7,11-12,16-17H,8-10,13-15,18-19H2,(H2,31,37)/t28-/m0/s1
PubChem CID	44381871
ChEMBL	CHEMBL355506
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

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
9570	Substance-K receptor	Q64077	TACR2	Cavia porcellus (Guinea pig)	402
9571	Substance-P receptor	P30547	TACR1	Cavia porcellus (Guinea pig)	407

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