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

NameCHEMBL1784235
Molecular formulaC24H24F3N5O3
IUPAC nameethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
Molecular weight487.483
Hydrogen bond acceptor9
Hydrogen bond donor1
XlogP3.2
SynonymsBDBM50345281
Ethyl 5-cyano-6-(4-((1R,2S)-2-phenylcyclopropylcarbamoyl)piperazin-1-yl)-2-(trifluoromethyl)nicotinate
Inchi KeyBFBMMUGOJSXXME-PKOBYXMFSA-N
Inchi IDInChI=1S/C24H24F3N5O3/c1-2-35-22(33)18-12-16(14-28)21(30-20(18)24(25,26)27)31-8-10-32(11-9-31)23(34)29-19-13-17(19)15-6-4-3-5-7-15/h3-7,12,17,19H,2,8-11,13H2,1H3,(H,29,34)/t17-,19+/m0/s1
PubChem CID54581027
ChEMBLCHEMBL1784235
IUPHARN/A
BindingDB50345281
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
22141P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342

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