Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameBW-A1433
Molecular formulaC20H22N4O4
IUPAC name(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid
Molecular weight382.42
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP3.9
SynonymsCHEMBL16997
BWA1433
(E)-4-(1,2,3,6-Tetrahydro-2,6-dioxo-1,3-dipropyl-9H-purin-8-yl)cinnamic acid
(E)-3-(4-(2,3,6,7-Tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenyl)-2-propenoic acid
2-Propenoic acid, 3-(4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenyl)-, (E)-
[ Show all ]
Inchi KeyUGCOFEOEBHUEHA-JXMROGBWSA-N
Inchi IDInChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)/b10-7+
PubChem CID6439089
ChEMBLCHEMBL16997
IUPHAR443
BindingDB85036
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 11
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
336085Adenosine receptor A1P49892ADORA1Gallus gallus (Chicken)324
336089Adenosine receptor A1P34970ADORA1Oryctolagus cuniculus (Rabbit)328
336091Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
336092Adenosine receptor A1P25099Adora1Rattus norvegicus (Rat)326
336088Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
336090Adenosine receptor A2aP30543Adora2aRattus norvegicus (Rat)410
336086Adenosine receptor A2bP29275ADORA2BHomo sapiens (Human)332
336084Adenosine receptor A3P28647Adora3Rattus norvegicus (Rat)320
336087Adenosine receptor A3O02667ADORA3Oryctolagus cuniculus (Rabbit)319
336093Adenosine receptor A3P35342ADORA3Ovis aries (Sheep)317
336094Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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