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BDBM50340121

E3L053168
Internal ID: BDB053168
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053168/BDB053168.sdf
Basic Properties
Compound ID
E3L053168
Internal ID
BDB053168
Molecular formula
C22H21N5O3
Molecular weight
403.442000
Exact mass
403.164440
XLogP
4.5378
TPSA
90.4200
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
FHDPQTHZTKXVCW-UHFFFAOYSA-N
SMILES
COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc(OC)c1OC
Aliases
BDBM50340121 (preferred) N4-Quinolin-3-yl-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (source_name) BDBM50340121 (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:BDBM50340121 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50340121 Open - 10.1016/j.bmcl.2011.02.075 PMID: 21414779
PubChem CID10179293 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053168/BDB053168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053168/BDB053168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053168/BDB053168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053168/BDB053168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053168/BDB053168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50340121 IC50 >5000 nM Low DOI: 10.1016/j.bmcl.2011.02.075
PMID: 21414779 		1