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BDBM116895

E3L005064
Internal ID: BDB005064
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005064/BDB005064.sdf
Basic Properties
Compound ID
E3L005064
Internal ID
BDB005064
Molecular formula
C28H31N7O
Molecular weight
481.604000
Exact mass
481.259009
XLogP
4.8965
TPSA
109.0600
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
SFNAMCXZMSYPAU-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NC(CCN3CCCCC3)c3cccc(Nc4ccccn4)c3)ncnc12
Aliases
BDBM116895 (preferred) 4-[[3-Piperidin-1-yl-1-[3-(pyridin-2-ylamino)phenyl]propyl]amino]quinazoline-8-carboxamide (source_name) BDBM116895 (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:BDBM116895 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116895 Open - 10.7270/Q21G0JZX
PubChem CID68078844 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NC(CCN3CCCCC3)c3cccc(Nc4ccccn4)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005064/BDB005064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005064/BDB005064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005064/BDB005064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005064/BDB005064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005064/BDB005064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116895 IC50 15 nM High DOI: 10.7270/Q21G0JZX 1