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BDBM50333664

E3L052937
Internal ID: BDB052937
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052937/BDB052937.sdf
Basic Properties
Compound ID
E3L052937
Internal ID
BDB052937
Molecular formula
C23H23N3O3
Molecular weight
389.455000
Exact mass
389.173942
XLogP
3.2626
TPSA
104.4500
HBA / HBD
4 / 4
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 11940.00000000 nM
1 activity record(s) imported
InChIKey
JSAOIYNBSQMJDT-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2N)cc1
Aliases
BDBM50333664 (preferred) 2-amino-N-(3-(4-hydroxyphenyl)-1-oxo-1-(p-tolylamino)propan-2-yl)benzamide (source_name) BDBM50333664 (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:BDBM50333664 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333664 Open - 10.1016/j.bmc.2010.11.064 PMID: 21194953
PubChem CID53318071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052937/BDB052937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052937/BDB052937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052937/BDB052937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052937/BDB052937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052937/BDB052937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50333664 IC50 11940 nM Low DOI: 10.1016/j.bmc.2010.11.064
PMID: 21194953 		1