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

NameCHEMBL3701901
Molecular formulaC17H17BrF3N3
IUPAC nameN-[1-(5-bromopyridin-2-yl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline
Molecular weight400.243
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP4.0
SynonymsSCHEMBL12609567
US8802673, 2
BDBM129360
HWEROTVBSIYPHR-UHFFFAOYSA-N
[(RS)-1-(5-bromo-pyridin-2-yl)-2,2,2-trifluoro-ethyl]-((RS)-4-pyrrolidin-3-yl-phenyl)-amine
Inchi KeyHWEROTVBSIYPHR-UHFFFAOYSA-N
Inchi IDInChI=1S/C17H17BrF3N3/c18-13-3-6-15(23-10-13)16(17(19,20)21)24-14-4-1-11(2-5-14)12-7-8-22-9-12/h1-6,10,12,16,22,24H,7-9H2
PubChem CID68325405
ChEMBLCHEMBL3701901
IUPHARN/A
BindingDB129360
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
125496Trace amine-associated receptor 1Q923Y8Taar1Mus musculus (Mouse)332
125497Trace amine-associated receptor 7bQ923X8Taar7bRattus norvegicus (Rat)358

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