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	CHEMBL194442
Molecular formula	C29H22BrNO3
IUPAC name	8-[[(2S,4S,6S)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-3-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1(6),2,4-triene
Molecular weight	512.403
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	6.7
Synonyms	BDBM50167770 8-((2S,3aS,12bS)-11-Bromo-2,3,3a,12b-tetrahydro-1,8-dioxa-dibenzo[e,h]azulen-2-ylmethyl)-3-phenyl-7-oxa-8-aza-bicyclo[4.2.0]octa-1(6),2,4-triene
Inchi Key	DAXVXFQMYFUFSM-PLIGCNLOSA-N
Inchi ID	InChI=1S/C29H22BrNO3/c30-20-11-13-27-24(15-20)29-23(22-8-4-5-9-26(22)33-27)16-21(32-29)17-31-25-14-19(10-12-28(25)34-31)18-6-2-1-3-7-18/h1-15,21,23,29H,16-17H2/t21-,23-,29-/m0/s1
PubChem CID	44402544
ChEMBL	CHEMBL194442
IUPHAR	N/A
BindingDB	50167770
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
55453	5-hydroxytryptamine receptor 2A	P28223	HTR2A	Homo sapiens (Human)	471
55455	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458
55454	Nociceptin receptor	P35370	Oprl1	Rattus norvegicus (Rat)	367

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