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

NameCHEMBL3663551
Molecular formulaC22H18F4N6O
IUPAC name(4-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
Molecular weight458.421
Hydrogen bond acceptor10
Hydrogen bond donor1
XlogP3.0
SynonymsUS9062078, 267
BDBM164137
SCHEMBL16081415
Inchi KeyFJQHMTUDGQPMMX-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H18F4N6O/c23-12-2-4-14(15(8-12)20-27-6-1-7-28-20)21(33)32-13-3-5-17(32)16(9-13)31-19-11-29-18(10-30-19)22(24,25)26/h1-2,4,6-8,10-11,13,16-17H,3,5,9H2,(H,30,31)
PubChem CID90445418
ChEMBLCHEMBL3663551
IUPHARN/A
BindingDB164137
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
472760Orexin receptor type 1O43613HCRTR1Homo sapiens (Human)425
517724Orexin receptor type 1P56718Hcrtr1Rattus norvegicus (Rat)416
472761Orexin receptor type 2O43614HCRTR2Homo sapiens (Human)444

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