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	CHEMBL381000
Molecular formula	C28H27BrN2O4
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-(morpholin-4-ylmethyl)-7-oxa-8-azabicyclo[4.2.0]octa-1(6),2,4-triene
Molecular weight	535.438
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	4.5
Synonyms	8-((2S,3aS,12bS)-11-Bromo-2,3,3a,12b-tetrahydro-1,8-dioxa-dibenzo[e,h]azulen-2-ylmethyl)-3-morpholin-4-ylmethyl-7-oxa-8-aza-bicyclo[4.2.0]octa-1(6),2,4-triene BDBM50167771
Inchi Key	RSLIYCZOUUDQMA-AHPZTNMXSA-N
Inchi ID	InChI=1S/C28H27BrN2O4/c29-19-6-8-26-23(14-19)28-22(21-3-1-2-4-25(21)34-26)15-20(33-28)17-31-24-13-18(5-7-27(24)35-31)16-30-9-11-32-12-10-30/h1-8,13-14,20,22,28H,9-12,15-17H2/t20-,22-,28-/m0/s1
PubChem CID	44402482
ChEMBL	CHEMBL381000
IUPHAR	N/A
BindingDB	50167771
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
303950	5-hydroxytryptamine receptor 2A	P28223	HTR2A	Homo sapiens (Human)	471
303948	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458
303949	Nociceptin receptor	P35370	Oprl1	Rattus norvegicus (Rat)	367

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