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	CHEMBL196932
Molecular formula	C26H21BrN2O4
IUPAC name	1-[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]-7-oxa-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]azetidin-2-one
Molecular weight	505.368
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	4.3
Synonyms	1-[8-((2S,3aS,12bS)-11-Bromo-2,3,3a,12b-tetrahydro-1,8-dioxa-dibenzo[e,h]azulen-2-ylmethyl)-7-oxa-8-aza-bicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-azetidin-2-one BDBM50167758
Inchi Key	DAPJKUQVQBYJJK-IAKTWSEQSA-N
Inchi ID	InChI=1S/C26H21BrN2O4/c27-15-5-7-23-20(11-15)26-19(18-3-1-2-4-22(18)32-23)13-17(31-26)14-29-21-12-16(6-8-24(21)33-29)28-10-9-25(28)30/h1-8,11-12,17,19,26H,9-10,13-14H2/t17-,19-,26-/m0/s1
PubChem CID	44402627
ChEMBL	CHEMBL196932
IUPHAR	N/A
BindingDB	50167758
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
55219	5-hydroxytryptamine receptor 2A	P28223	HTR2A	Homo sapiens (Human)	471
55221	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458
55220	Nociceptin receptor	P35370	Oprl1	Rattus norvegicus (Rat)	367

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