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BDBM116907

E3L005076
Internal ID: BDB005076
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005076/BDB005076.sdf
Basic Properties
Compound ID
E3L005076
Internal ID
BDB005076
Molecular formula
C22H24N6O2
Molecular weight
404.474000
Exact mass
404.196074
XLogP
2.0881
TPSA
122.0300
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
HHKDBFNSUKUUTK-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(Nc3cccc(CNC(=O)C4CCCNC4)c3)ncnc12
Aliases
BDBM116907 (preferred) 4-[3-[(Piperidine-3-carbonylamino)methyl]anilino]quinazoline-8-carboxamide (source_name) BDBM116907 (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:BDBM116907 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116907 Open - 10.7270/Q21G0JZX
PubChem CID68078933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(Nc3cccc(CNC(=O)C4CCCNC4)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005076/BDB005076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005076/BDB005076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005076/BDB005076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005076/BDB005076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005076/BDB005076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116907 IC50 40 nM High DOI: 10.7270/Q21G0JZX 1