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

NameCHEMBL2381089
Molecular formulaC25H25F3N4OS
IUPAC name(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[6-methyl-4-(trifluoromethyl)pyridin-2-yl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
Molecular weight486.557
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP5.8
SynonymsSCHEMBL16267433
Inchi KeyAJNCVXFJWXFNFR-IBGZPJMESA-N
Inchi IDInChI=1S/C25H25F3N4OS/c1-15-10-18(25(26,27)28)11-20(30-15)29-13-19-12-24(8-9-24)14-32(19)23(33)21-22(34-16(2)31-21)17-6-4-3-5-7-17/h3-7,10-11,19H,8-9,12-14H2,1-2H3,(H,29,30)/t19-/m0/s1
PubChem CID71602482
ChEMBLCHEMBL2381089
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
7061Orexin receptor type 1O43613HCRTR1Homo sapiens (Human)425
7060Orexin receptor type 2O43614HCRTR2Homo sapiens (Human)444

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