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BDBM50340143

E3L053169
Internal ID: BDB053169
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053169/BDB053169.sdf
Basic Properties
Compound ID
E3L053169
Internal ID
BDB053169
Molecular formula
C27H30N6O
Molecular weight
454.578000
Exact mass
454.248110
XLogP
5.7668
TPSA
75.2000
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
FXDWNCFVVOSWKM-UHFFFAOYSA-N
SMILES
c1ccc2ncc(Nc3ccnc(Nc4ccc(OCCCN5CCCCC5)cc4)n3)cc2c1
Aliases
BDBM50340143 (preferred) N2-(4-(3-(piperidin-1-yl)propoxy)phenyl)-N4-(quinolin-3-yl)pyrimidine-2,4-diamine (source_name) BDBM50340143 (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:BDBM50340143 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50340143 Open - 10.1016/j.bmcl.2011.02.075 PMID: 21414779
PubChem CID10275985 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc2ncc(Nc3ccnc(Nc4ccc(OCCCN5CCCCC5)cc4)n3)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053169/BDB053169.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053169/BDB053169.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053169/BDB053169.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053169/BDB053169.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053169/BDB053169.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50340143 IC50 >5000 nM Low DOI: 10.1016/j.bmcl.2011.02.075
PMID: 21414779 		1