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

NameCHEMBL3325633
Molecular formulaC30H36N6O3
IUPAC nameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]indole-3-carboxamide
Molecular weight528.657
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP3.3
SynonymsBDBM50100184
Inchi KeyBSXBEWQFUIMPMF-UHFFFAOYSA-N
Inchi IDInChI=1S/C30H36N6O3/c1-6-7-28(37)25-17-32-36(21(25)3)23-11-9-22(10-12-23)33-30(39)26-18-35(19-29(38)34(5)15-14-31-4)27-13-8-20(2)16-24(26)27/h8-13,16-18,31H,6-7,14-15,19H2,1-5H3,(H,33,39)
PubChem CID118711071
ChEMBLCHEMBL3325633
IUPHARN/A
BindingDB50100184
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
442917P2Y purinoceptor 12Q9EPX4P2ry12Rattus norvegicus (Rat)343
442918P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342

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