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	CHEMBL2261605
Molecular formula	C23H27BrClN5O4
IUPAC name	[(4aS,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-(5-bromofuran-2-yl)methanone;hydrochloride
Molecular weight	552.854
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	None
Synonyms	N/A
Inchi Key	FRGDMYZRAPGDCP-MOGJOVFKSA-N
Inchi ID	InChI=1S/C23H26BrN5O4.ClH/c1-31-18-11-13-14(12-19(18)32-2)26-23(27-21(13)25)29-10-9-28(15-5-3-4-6-16(15)29)22(30)17-7-8-20(24)33-17;/h7-8,11-12,15-16H,3-6,9-10H2,1-2H3,(H2,25,26,27);1H/t15-,16-;/m0./s1
PubChem CID	76330228
ChEMBL	CHEMBL2261605
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. 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
85392	Alpha-1A adrenergic receptor	P35348	ADRA1A	Homo sapiens (Human)	466
85397	Alpha-1A adrenergic receptor	P43140	Adra1a	Rattus norvegicus (Rat)	466
85395	Alpha-1B adrenergic receptor	P35368	ADRA1B	Homo sapiens (Human)	520
85396	Alpha-1B adrenergic receptor	P15823	Adra1b	Rattus norvegicus (Rat)	515
85393	Alpha-1D adrenergic receptor	P25100	ADRA1D	Homo sapiens (Human)	572
85394	Alpha-1D adrenergic receptor	P23944	Adra1d	Rattus norvegicus (Rat)	561

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