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

NameCHEMBL3325802
Molecular formulaC31H35ClN6O4
IUPAC nameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
Molecular weight591.109
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP3.1
SynonymsBDBM50100196
Inchi KeyUFBGGGOMAUFVAW-UHFFFAOYSA-N
Inchi IDInChI=1S/C31H35ClN6O4/c1-3-4-29(40)26-18-33-38(21(26)2)24-8-6-23(7-9-24)34-31(42)27-19-37(28-10-5-22(32)17-25(27)28)20-30(41)36-13-11-35(12-14-36)15-16-39/h5-10,17-19,39H,3-4,11-16,20H2,1-2H3,(H,34,42)
PubChem CID118711190
ChEMBLCHEMBL3325802
IUPHARN/A
BindingDB50100196
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
455029P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342
455030P2Y purinoceptor 12Q9EPX4P2ry12Rattus norvegicus (Rat)343

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