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	CHEMBL35459
Molecular formula	C21H28N2O4
IUPAC name	2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid
Molecular weight	372.465
Hydrogen bond acceptor	6
Hydrogen bond donor	5
XlogP	0.6
Synonyms	BDBM50409482 SCHEMBL6745689 2-[[4-[2-[[(1S,2R)-2-(4-Hydroxyphenyl)-2-hydroxy-1-methylethyl]amino]ethyl]phenyl]amino]isobutyric acid
Inchi Key	HYRVDKQMFQOZAK-LIRRHRJNSA-N
Inchi ID	InChI=1S/C21H28N2O4/c1-14(19(25)16-6-10-18(24)11-7-16)22-13-12-15-4-8-17(9-5-15)23-21(2,3)20(26)27/h4-11,14,19,22-25H,12-13H2,1-3H3,(H,26,27)/t14-,19-/m0/s1
PubChem CID	10690668
ChEMBL	CHEMBL35459
IUPHAR	N/A
BindingDB	50409482
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
127309	Beta-1 adrenergic receptor	P18090	Adrb1	Rattus norvegicus (Rat)	466
127311	Beta-2 adrenergic receptor	P10608	Adrb2	Rattus norvegicus (Rat)	418
127310	Beta-3 adrenergic receptor	P26255	Adrb3	Rattus norvegicus (Rat)	400

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