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

NameCHEMBL3800558
Molecular formulaC37H41N5O4
IUPAC name(1S,2R,3S,4R,5S)-4-[2-[2-(4-tert-butylphenyl)ethynyl]-6-[(Z)-2-(4-tert-butylphenyl)-2-hydroxyethenyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight619.766
Hydrogen bond acceptor7
Hydrogen bond donor4
XlogP5.7
SynonymsBDBM50163873
Inchi KeyAFESJHCGZYXQFV-KROJIVAZSA-N
Inchi IDInChI=1S/C37H41N5O4/c1-35(2,3)23-13-8-21(9-14-23)10-17-28-40-26(18-27(43)22-11-15-24(16-12-22)36(4,5)6)29-33(41-28)42(20-39-29)30-25-19-37(25,34(46)38-7)32(45)31(30)44/h8-9,11-16,18,20,25,30-32,43-45H,19H2,1-7H3,(H,38,46)/b27-18-/t25-,30-,31+,32+,37+/m1/s1
PubChem CID136048804
ChEMBLCHEMBL3800558
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
557400Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
557401Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412

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