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BDBM50243979

E3L049562
Internal ID: BDB049562
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049562/BDB049562.sdf
Basic Properties
Compound ID
E3L049562
Internal ID
BDB049562
Molecular formula
C24H26N2O6
Molecular weight
438.480000
Exact mass
438.179087
XLogP
2.0609
TPSA
102.1800
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 47000.00000000 nM
1 activity record(s) imported
InChIKey
XEPJRQDBXHUPBR-UHFFFAOYSA-N
SMILES
COc1cc(C2=C(c3cn(CC(O)CO)c4ccccc34)CNC2=O)cc(OC)c1OC
Aliases
BDBM50243979 (preferred) 4-[1-(2,3-Dihydroxypropyl)-1H-indol-3-yl]-3-(3,4,5-trimethoxyphenyl)-1,5-dihydro-2H-pyrrole-2-one (source_name) BDBM50243979 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50243979 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50243979 Open - 10.1021/jm8001185 PMID: 18529047
PubChem CID24895100 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C2=C(c3cn(CC(O)CO)c4ccccc34)CNC2=O)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049562/BDB049562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049562/BDB049562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049562/BDB049562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049562/BDB049562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049562/BDB049562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50243979 IC50 47000 nM Low DOI: 10.1021/jm8001185
PMID: 18529047 		1