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BDBM50174687

E3L047464
Internal ID: BDB047464
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047464/BDB047464.sdf
Basic Properties
Compound ID
E3L047464
Internal ID
BDB047464
Molecular formula
C23H19N7O2
Molecular weight
425.452000
Exact mass
425.160023
XLogP
4.2887
TPSA
113.9500
HBA / HBD
8 / 3
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 3700.00000000 nM
1 activity record(s) imported
InChIKey
BJOYZCHWZJWIDO-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)Nc2ncc(Nc3ncnc4c3NCc3ccccc3O4)cn2)cc1
Aliases
BDBM50174687 (preferred) N-[5-(5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-ylamino)pyrimidin-2-yl]-4-methylbenzamide (source_name) BDBM50174687 (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:BDBM50174687 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50174687 Open - 10.1016/j.bmcl.2005.08.098 PMID: 16198560
PubChem CID44405901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)Nc2ncc(Nc3ncnc4c3NCc3ccccc3O4)cn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047464/BDB047464.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047464/BDB047464.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047464/BDB047464.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047464/BDB047464.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047464/BDB047464.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50174687 IC50 3700 nM Low DOI: 10.1016/j.bmcl.2005.08.098
PMID: 16198560 		1