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

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
SynonymsBDBM85036
CHEMBL16997
PDSP2_000444
(E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl]-acrylic acid
3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl]-acrylic acid
[ 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

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