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	CHEMBL495289
Molecular formula	C25H27NO3
IUPAC name	N-[[(2R)-5,5-diphenyl-1,4-dioxan-2-yl]methyl]-2-phenoxyethanamine
Molecular weight	389.495
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	4.0
Synonyms	BDBM50412787
Inchi Key	BQBVUOHGBBXQLG-XMMPIXPASA-N
Inchi ID	InChI=1S/C25H27NO3/c1-4-10-21(11-5-1)25(22-12-6-2-7-13-22)20-28-24(19-29-25)18-26-16-17-27-23-14-8-3-9-15-23/h1-15,24,26H,16-20H2/t24-/m1/s1
PubChem CID	44568818
ChEMBL	CHEMBL495289
IUPHAR	N/A
BindingDB	50412787
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
30124	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
30120	Alpha-1A adrenergic receptor	P35348	ADRA1A	Homo sapiens (Human)	466
30125	Alpha-1A adrenergic receptor	P43140	Adra1a	Rattus norvegicus (Rat)	466
30122	Alpha-1B adrenergic receptor	P15823	Adra1b	Rattus norvegicus (Rat)	515
30123	Alpha-1B adrenergic receptor	P35368	ADRA1B	Homo sapiens (Human)	520
30119	Alpha-1D adrenergic receptor	P23944	Adra1d	Rattus norvegicus (Rat)	561
30121	Alpha-1D adrenergic receptor	P25100	ADRA1D	Homo sapiens (Human)	572

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