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

NameCHEMBL1080674
Molecular formulaC17H21NO2
IUPAC name[(9aS)-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-(2-hydroxy-6-methylphenyl)methanone
Molecular weight271.36
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP3.5
SynonymsBDBM50313167
(S,E)-(2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl)(2-hydroxy-6-methylphenyl)methanone
Inchi KeyAZCMQMPXFQYKKJ-AWEZNQCLSA-N
Inchi IDInChI=1S/C17H21NO2/c1-12-6-4-9-15(19)16(12)17(20)13-7-2-3-10-18-11-5-8-14(13)18/h4,6-7,9,14,19H,2-3,5,8,10-11H2,1H3/t14-/m0/s1
PubChem CID46865104
ChEMBLCHEMBL1080674
IUPHARN/A
BindingDB50313167
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
18023Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
18025Kappa-type opioid receptorP34975Oprk1Rattus norvegicus (Rat)380
18024Mu-type opioid receptorP35372OPRM1Homo sapiens (Human)400

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