Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER I-TASSER-MTD C-I-TASSER CR-I-TASSER QUARK C-QUARK LOMETS MUSTER CEthreader SEGMER DeepFold DeepFoldRNA FoldDesign COFACTOR COACH MetaGO TripletGO IonCom FG-MD ModRefiner REMO DEMO DEMO-EM DMFold SPRING COTH Threpp PEPPI BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign BindProf BindProfX SSIPe GPCR-I-TASSER MAGELLAN ResQ STRUM DAMpred

TM-score TM-align US-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 TripletRes DeepPotential WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner GPU-I-TASSER

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

You can:

Ligand

NameCHEMBL116769
Molecular formulaC27H43IO3
IUPAC name(6S,6aR,9R,10aR)-9-(hydroxymethyl)-6-(3-iodopropyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
Molecular weight542.542
Hydrogen bond acceptor3
Hydrogen bond donor2
XlogP8.7
Synonyms(6S)-6abeta,7,8,9,10,10aalpha-Hexahydro-6-methyl-3-(1,1-dimethylheptyl)-6beta-(3-iodopropyl)-9beta-(hydroxymethyl)-6H-dibenzo[b,d]pyran-1-ol
BDBM50066710
(6S,6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-9-hydroxymethyl-6-(3-iodo-propyl)-6-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol
Inchi KeyFGPMIFWWXRALGV-UOTIDGTBSA-N
Inchi IDInChI=1S/C27H43IO3/c1-5-6-7-8-12-26(2,3)20-16-23(30)25-21-15-19(18-29)10-11-22(21)27(4,13-9-14-28)31-24(25)17-20/h16-17,19,21-22,29-30H,5-15,18H2,1-4H3/t19-,21-,22-,27+/m1/s1
PubChem CID10530534
ChEMBLCHEMBL116769
IUPHARN/A
BindingDB50066710
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
77979Cannabinoid receptor 1P20272Cnr1Rattus norvegicus (Rat)473
77978Cannabinoid receptor 2P47936Cnr2Mus musculus (Mouse)347

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