Zhang Lab

University of Michigan

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 ●DMFold ●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	CHEMBL3797205
Molecular formula	C28H32N2O6
IUPAC name	5-hydroxy-8-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
Molecular weight	492.572
Hydrogen bond acceptor	7
Hydrogen bond donor	4
XlogP	3.5
Synonyms	BDBM50166980
Inchi Key	VAGMAHDJGBPZIB-HSZRJFAPSA-N
Inchi ID	InChI=1S/C28H32N2O6/c1-34-25-16-20(9-12-24(25)35-15-5-8-19-6-3-2-4-7-19)13-14-29-17-23(32)21-10-11-22(31)27-28(21)36-18-26(33)30-27/h2-4,6-7,9-12,16,23,29,31-32H,5,8,13-15,17-18H2,1H3,(H,30,33)/t23-/m1/s1
PubChem CID	127045854
ChEMBL	CHEMBL3797205
IUPHAR	N/A
BindingDB	50166980
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
531380	Beta-1 adrenergic receptor	P34971	Adrb1	Mus musculus (Mouse)	466
531382	Beta-2 adrenergic receptor	P07550	ADRB2	Homo sapiens (Human)	413
531381	D(1A) dopamine receptor	P21728	DRD1	Homo sapiens (Human)	446
531379	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
531383	D(3) dopamine receptor	P35462	DRD3	Homo sapiens (Human)	400
531384	D(4) dopamine receptor	P21917	DRD4	Homo sapiens (Human)	467

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218