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

NameCHEMBL145103
Molecular formulaC28H28N2O
IUPAC name4-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzonitrile
Molecular weight408.545
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP5.4
Synonyms4-(2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yloxymethyl)-benzonitrile
BDBM50029849
L007238
SCHEMBL8799805
Inchi KeyVXGPTRVARWWDQI-UHFFFAOYSA-N
Inchi IDInChI=1S/C28H28N2O/c29-19-21-11-13-22(14-12-21)20-31-28-25-15-17-30(18-16-25)27(28)26(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,25-28H,15-18,20H2
PubChem CID11661466
ChEMBLCHEMBL145103
IUPHARN/A
BindingDB50029849
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
531821Mas-related G-protein coupled receptor member X1Q8R4G1Mrgprx1Rattus norvegicus (Rat)323
531822Mas-related G-protein coupled receptor member X1Q96LB2MRGPRX1Homo sapiens (Human)322
366511Substance-P receptorP25103TACR1Homo sapiens (Human)407

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