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

NameSCHEMBL1718116
Molecular formulaC21H22FN5O2
IUPAC name[(2R,5R)-5-[(5-fluoropyridin-2-yl)oxymethyl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
Molecular weight395.438
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP3.6
SynonymsUS8569311, 1-4
CHEMBL3655671
BDBM104698
Inchi KeyGRALYLLGLCRICT-HZPDHXFCSA-N
Inchi IDInChI=1S/C21H22FN5O2/c1-15-6-7-16(14-29-20-9-8-17(22)12-23-20)13-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27/h2-5,8-12,15-16H,6-7,13-14H2,1H3/t15-,16-/m1/s1
PubChem CID25124830
ChEMBLCHEMBL3655671
IUPHARN/A
BindingDB104698
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
103190Orexin receptor type 1P56718Hcrtr1Rattus norvegicus (Rat)416
103191Orexin receptor type 2P56719Hcrtr2Rattus norvegicus (Rat)460

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