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	3,8-dibromoboldine
Molecular formula	C19H19Br2NO4
IUPAC name	(6aS)-3,8-dibromo-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
Molecular weight	485.172
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.1
Synonyms	CHEMBL388564 BDBM50209211 D06FLU
Inchi Key	FTUCKVYWXINSAK-NSHDSACASA-N
Inchi ID	InChI=1S/C19H19Br2NO4/c1-22-5-4-8-13-11(22)6-10-9(7-12(25-2)17(23)16(10)21)14(13)19(26-3)18(24)15(8)20/h7,11,23-24H,4-6H2,1-3H3/t11-/m0/s1
PubChem CID	10480509
ChEMBL	CHEMBL388564
IUPHAR	N/A
BindingDB	50209211
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
87116	Alpha-1A adrenergic receptor	P43140	Adra1a	Rattus norvegicus (Rat)	466
87113	Alpha-1B adrenergic receptor	P15823	Adra1b	Rattus norvegicus (Rat)	515
87114	D(1A) dopamine receptor	P18901	Drd1	Rattus norvegicus (Rat)	446
87115	D(2) dopamine receptor	P61169	Drd2	Rattus norvegicus (Rat)	444

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