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	SMR000076915
Molecular formula	C20H28N2O5
IUPAC name	2-[2-(cyclohexen-1-yl)ethylamino]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid
Molecular weight	376.453
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	0.5
Synonyms	2-[2-(cyclohexen-1-yl)ethylamino]-4-(2,5-dimethoxyanilino)-4-oxobutanoic acid HMS2427B20 AKOS002234016 MolPort-000-466-687 1025759-31-2 CHEMBL1428273 ST50101085 3-[N-(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-cyclohex-1-enylethyl)amino]propanoi c acid MCULE-4615593167 AKOS016300341 N~2~-[2-(1-cyclohexen-1-yl)ethyl]-N~4~-(2,5-dimethoxyphenyl)asparagine 2-((2-(cyclohex-1-en-1-yl)ethyl)amino)-4-((2,5-dimethoxyphenyl)amino)-4-oxobutanoic acid F1124-0024 AC1MG7C8 MLS000049872 [ Show all ]
Inchi Key	AFTBUXCWKWDELU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H28N2O5/c1-26-15-8-9-18(27-2)16(12-15)22-19(23)13-17(20(24)25)21-11-10-14-6-4-3-5-7-14/h6,8-9,12,17,21H,3-5,7,10-11,13H2,1-2H3,(H,22,23)(H,24,25)
PubChem CID	2956645
ChEMBL	CHEMBL1428273
IUPHAR	N/A
BindingDB	N/A
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
4449	Thyrotropin receptor	P16473	TSHR	Homo sapiens (Human)	764

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