Home Research COVID-19 Services Publications People Teaching Job Opening 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 EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN 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 FASPR

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

NameCHEMBL579072
Molecular formulaC26H32F2N4O2
IUPAC name(5-aminopyridin-2-yl)-[9-[(3,3-difluoro-2,2-dimethyl-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
Molecular weight470.565
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP3.4
SynonymsBDBM50414982
Inchi KeyBWHTVWPCTVOLNL-UHFFFAOYSA-N
Inchi IDInChI=1S/C26H32F2N4O2/c1-24(2)26(27,28)20-5-3-4-18(22(20)34-24)17-31-12-8-25(9-13-31)10-14-32(15-11-25)23(33)21-7-6-19(29)16-30-21/h3-7,16H,8-15,17,29H2,1-2H3
PubChem CID44598124
ChEMBLCHEMBL579072
IUPHARN/A
BindingDB50414982
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
34464C-C chemokine receptor type 8P51685CCR8Homo sapiens (Human)355

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