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	CHEMBL1946781
Molecular formula	C28H29NO6
IUPAC name	oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one
Molecular weight	475.541
Hydrogen bond acceptor	7
Hydrogen bond donor	3
XlogP	None
Synonyms	N/A
Inchi Key	CFZKQWGVQRAOPG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H27NO2.C2H2O4/c28-25-21(20-27-18-19-29-24-14-8-3-9-15-24)16-17-26(25,22-10-4-1-5-11-22)23-12-6-2-7-13-23;3-1(4)2(5)6/h1-15,21,27H,16-20H2;(H,3,4)(H,5,6)
PubChem CID	56946574
ChEMBL	CHEMBL1946781
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	Partition coefficient log P of this ligand is not available.

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
41108	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
41110	Alpha-1A adrenergic receptor	P43140	Adra1a	Rattus norvegicus (Rat)	466
443314	Alpha-1A adrenergic receptor	P35348	ADRA1A	Homo sapiens (Human)	466
41109	Alpha-1B adrenergic receptor	P15823	Adra1b	Rattus norvegicus (Rat)	515
41111	Alpha-1B adrenergic receptor	P35368	ADRA1B	Homo sapiens (Human)	520
41107	Alpha-1D adrenergic receptor	P23944	Adra1d	Rattus norvegicus (Rat)	561
41112	Alpha-1D adrenergic receptor	P25100	ADRA1D	Homo sapiens (Human)	572

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