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

NameCHEMBL3704939
Molecular formulaC21H22F3N7O
IUPAC name[6-methyl-3-(triazol-2-yl)pyridin-2-yl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
Molecular weight445.45
Hydrogen bond acceptor9
Hydrogen bond donor1
XlogP3.8
SynonymsUS9115117, 87
BDBM175116
SCHEMBL16031685
US9115117, 18
Inchi KeyDLKBIPTYSSGNMW-GOEBONIOSA-N
Inchi IDInChI=1S/C21H22F3N7O/c1-13-5-7-17(31-26-9-10-27-31)19(28-13)20(32)30-11-3-4-16(14(30)2)29-18-8-6-15(12-25-18)21(22,23)24/h5-10,12,14,16H,3-4,11H2,1-2H3,(H,25,29)/t14-,16+/m0/s1
PubChem CID86271015
ChEMBLCHEMBL3704939
IUPHARN/A
BindingDB175116
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
470669Orexin receptor type 1P56718Hcrtr1Rattus norvegicus (Rat)416
517641Orexin receptor type 1O43613HCRTR1Homo sapiens (Human)425
470668Orexin receptor type 2O43614HCRTR2Homo sapiens (Human)444

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