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

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX SSIPe 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 SVMSEQ NeBcon ResPRE WDL-RF ATPbind DockRMSD DeepMSA

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NamePSB 36
Molecular formulaC21H30N4O3
IUPAC name1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
Molecular weight386.496
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP4.0
Synonyms1-Butyl-3-(3-hydroxypropyl)-8-(2,5-methanooctahydropentalene-3a-yl)-3,7-dihydro-1H-purine-2,6-dione
1-butyl-3-(3-hydroxypropyl)-8-(3-noradamantyl)xanthine
1-Butyl-8-(hexahydro-2,5-methanopentalen-3a(1H)-yl)-3,7-dihydro-3-(3-hydroxypropyl)-1H-purine-2,6-dione
1-Butyl-8-(hexahydro-2,5-methanopentalen-3a(1H)-yl)-3,9-dihydro-3-(3-hydroxypropyl)-1H-purine-2,6-dione
1-butyl-8-(hexahydro-2,5-methanopentalen-3a(1H)-yl)-3-(3-hydroxypropyl)-3,7-dihydro-1H-purine-2,6-dione
[ Show all ]
Inchi KeyCIBIXJYFYPFMTN-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23)
PubChem CID11689583
ChEMBLCHEMBL1316674
IUPHAR3285
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 7
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
537070Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
553452Adenosine receptor A1P25099Adora1Rattus norvegicus (Rat)326
42520Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
553451Adenosine receptor A2aP30543Adora2aRattus norvegicus (Rat)410
553449Adenosine receptor A2bP29275ADORA2BHomo sapiens (Human)332
553450Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318
553453Adenosine receptor A3P28647Adora3Rattus norvegicus (Rat)320

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