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BDBM50295902

E3L051296
Internal ID: BDB051296
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051296/BDB051296.sdf
Basic Properties
Compound ID
E3L051296
Internal ID
BDB051296
Molecular formula
C27H27N5O3
Molecular weight
469.545000
Exact mass
469.211390
XLogP
2.8175
TPSA
81.3900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 6
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
RHJNQTDEEXCGSA-UHFFFAOYSA-N
SMILES
Cn1cc(C2=C(c3cn(CCCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2ncccc21
Aliases
BDBM50295902 (preferred) 3-(1-Methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(1-(3-morpholinopropyl)-1H-indol-3-yl)-1H-pyrrole-2,5-dione (source_name) BDBM50295902 (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:BDBM50295902 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50295902 Open - 10.1016/j.bmc.2009.05.031 PMID: 19481464
PubChem CID44241614 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C2=C(c3cn(CCCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2ncccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051296/BDB051296.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051296/BDB051296.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051296/BDB051296.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051296/BDB051296.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051296/BDB051296.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50295902 IC50 >40000 nM Low DOI: 10.1016/j.bmc.2009.05.031
PMID: 19481464 		1