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

NameCHEMBL3326905
Molecular formulaC28H30N4O4
IUPAC name4-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]butanoic acid
Molecular weight486.572
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP3.9
SynonymsBDBM50100273
Inchi KeyKZZHOROURDEUBF-UHFFFAOYSA-N
Inchi IDInChI=1S/C28H30N4O4/c1-4-6-26(33)23-16-29-32(19(23)3)21-11-9-20(10-12-21)30-28(36)24-17-31(14-5-7-27(34)35)25-13-8-18(2)15-22(24)25/h8-13,15-17H,4-7,14H2,1-3H3,(H,30,36)(H,34,35)
PubChem CID118711972
ChEMBLCHEMBL3326905
IUPHARN/A
BindingDB50100273
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
448872P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342
448873P2Y purinoceptor 12Q9EPX4P2ry12Rattus norvegicus (Rat)343

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