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

NameCHEMBL2402156
Molecular formulaC21H22F3N5O3S
IUPAC nameethyl 5-cyano-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
Molecular weight481.494
Hydrogen bond acceptor10
Hydrogen bond donor1
XlogP2.9
Synonymsethyl 5-cyano-6-[4-({[2-(2-thienyl)ethyl]amino}carbonyl)piperazin-1-yl]-2-(trifluoromethyl)nicotinate
SCHEMBL3927856
BDBM50436929
BLGPKCWUDJSVOF-UHFFFAOYSA-N
Inchi KeyBLGPKCWUDJSVOF-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H22F3N5O3S/c1-2-32-19(30)16-12-14(13-25)18(27-17(16)21(22,23)24)28-7-9-29(10-8-28)20(31)26-6-5-15-4-3-11-33-15/h3-4,11-12H,2,5-10H2,1H3,(H,26,31)
PubChem CID24752558
ChEMBLCHEMBL2402156
IUPHARN/A
BindingDB50436929
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
26539P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342

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