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BDBM50021658

E3L044089
Internal ID: BDB044089
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044089/BDB044089.sdf
Basic Properties
Compound ID
E3L044089
Internal ID
BDB044089
Molecular formula
C23H20N4O4
Molecular weight
416.437000
Exact mass
416.148455
XLogP
5.1405
TPSA
94.4300
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
ZWUCWBYYVLQXEP-UHFFFAOYSA-N
SMILES
COc1cc(Nc2nc3cccc(-c4cccc5[nH]cnc45)c3o2)cc(OC)c1OC
Aliases
BDBM50021658 (preferred) 7-(1h-Benzimidazol-7-Yl)-N-(3,4,5-Trimethoxyphenyl)-1,3-Benzoxazol-2-Amine (source_name) BDBM50021658 (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:BDBM50021658 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50021658 Open - 10.1016/j.bmcl.2014.01.058 PMID: 24534486
PubChem CID72771106 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2nc3cccc(-c4cccc5[nH]cnc45)c3o2)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044089/BDB044089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044089/BDB044089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044089/BDB044089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044089/BDB044089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044089/BDB044089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50021658 IC50 600 nM Moderate DOI: 10.1016/j.bmcl.2014.01.058
PMID: 24534486 		1