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Gne-9822

E3L044309
Internal ID: BDB044309
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044309/BDB044309.sdf
Basic Properties
Compound ID
E3L044309
Internal ID
BDB044309
Molecular formula
C24H32N6O
Molecular weight
420.561000
Exact mass
420.263760
XLogP
3.9145
TPSA
78.8400
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 460.00000000 nM
1 activity record(s) imported
InChIKey
XFYUTGIEFKGWND-NRFANRHFSA-N
SMILES
CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
Aliases
BDBM50022932 (preferred) Gne-9822 (source_name) BDBM50022932 (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:BDBM50022932 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022932 Open - 10.1021/jm500550e PMID: 24918870
PubChem CID74983355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044309/BDB044309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044309/BDB044309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044309/BDB044309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044309/BDB044309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044309/BDB044309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50022932 Ki 460 nM Moderate DOI: 10.1021/jm500550e
PMID: 24918870 		1