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 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

NameCHEMBL559164
Molecular formulaC20H22FNO
IUPAC name(1R,2R)-5-fluoro-6-methoxy-N-methyl-1-phenyl-N-prop-2-enyl-2,3-dihydro-1H-inden-2-amine
Molecular weight311.4
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP4.5
SynonymsCHEMBL1197038
Allyl-((1R,2R)-5-fluoro-6-methoxy-1-phenyl-indan-2-yl)-methyl-amine; hydrochloride
BDBM50164587
Inchi KeyBAUQGQAEHJLCHX-UYAOXDASSA-N
Inchi IDInChI=1S/C20H22FNO/c1-4-10-22(2)18-12-15-11-17(21)19(23-3)13-16(15)20(18)14-8-6-5-7-9-14/h4-9,11,13,18,20H,1,10,12H2,2-3H3/t18-,20-/m1/s1
PubChem CID11210215
ChEMBLN/A
IUPHARN/A
BindingDB50164587
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
19203D(1B) dopamine receptorP21918DRD5Homo sapiens (Human)477
19202D(4) dopamine receptorP21917DRD4Homo sapiens (Human)467

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417