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

NameCHEMBL3325808
Molecular formulaC30H30ClF3N6O3
IUPAC name5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-[5-methyl-4-(4,4,4-trifluorobutanoyl)pyrazol-1-yl]phenyl]indole-3-carboxamide
Molecular weight615.054
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP4.4
SynonymsBDBM50100189
Inchi KeyVPAGCBLLJMPOTC-UHFFFAOYSA-N
Inchi IDInChI=1S/C30H30ClF3N6O3/c1-19-24(27(41)9-10-30(32,33)34)16-35-40(19)22-6-4-21(5-7-22)36-29(43)25-17-39(26-8-3-20(31)15-23(25)26)18-28(42)38-13-11-37(2)12-14-38/h3-8,15-17H,9-14,18H2,1-2H3,(H,36,43)
PubChem CID118711194
ChEMBLCHEMBL3325808
IUPHARN/A
BindingDB50100189
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
455984P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342
455985P2Y purinoceptor 12Q9EPX4P2ry12Rattus norvegicus (Rat)343

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