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BDBM50079534

E3L045449
Internal ID: BDB045449
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045449/BDB045449.sdf
Basic Properties
Compound ID
E3L045449
Internal ID
BDB045449
Molecular formula
C22H29BrN6O
Molecular weight
473.419000
Exact mass
472.158622
XLogP
4.1612
TPSA
82.1800
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
CERFFPJDBQMQTN-UHFFFAOYSA-N
SMILES
CN1CCC(NC(=O)c2ccc(Nc3ncc(Br)c(NC4CCCC4)n3)cc2)CC1
Aliases
BDBM50079534 (preferred) 4-[[5-bromo-4-(cyclopentylamino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (source_name) BDBM50079534 (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:BDBM50079534 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50079534 Open - 10.1016/j.ejmech.2015.03.044 PMID: 25812967
PubChem CID118734734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(NC(=O)c2ccc(Nc3ncc(Br)c(NC4CCCC4)n3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045449/BDB045449.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045449/BDB045449.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045449/BDB045449.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045449/BDB045449.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045449/BDB045449.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50079534 IC50 12 nM High DOI: 10.1016/j.ejmech.2015.03.044
PMID: 25812967 		1