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

NameCHEMBL302192
Molecular formulaC25H33N3O3
IUPAC name(3aR,9bR)-2-[2-(6,7-dimethoxy-2,4-dihydro-1H-quinazolin-3-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
Molecular weight423.557
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP3.7
SynonymsBDBM50100201
2-[2-(6,7-Dimethoxy-1,4-dihydro-2H-quinazolin-3-yl)-ethyl]-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
Inchi KeyCTAPRHUYCGFSKX-LAUBAEHRSA-N
Inchi IDInChI=1S/C25H33N3O3/c1-29-23-6-4-5-19-20(23)8-7-17-13-27(15-21(17)19)9-10-28-14-18-11-24(30-2)25(31-3)12-22(18)26-16-28/h4-6,11-12,17,21,26H,7-10,13-16H2,1-3H3/t17-,21+/m0/s1
PubChem CID10622206
ChEMBLCHEMBL302192
IUPHARN/A
BindingDB50100201
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
49943Alpha-1A adrenergic receptorP43140Adra1aRattus norvegicus (Rat)466
49942Alpha-1B adrenergic receptorP35368ADRA1BHomo sapiens (Human)520
49944Alpha-1D adrenergic receptorP23944Adra1dRattus norvegicus (Rat)561

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