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BDBM116360

E3L004576
Internal ID: BDB004576
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004576/BDB004576.sdf
Basic Properties
Compound ID
E3L004576
Internal ID
BDB004576
Molecular formula
C22H20N6O
Molecular weight
384.443000
Exact mass
384.169859
XLogP
3.3479
TPSA
105.8200
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 6900.00000000 nM
1 activity record(s) imported
InChIKey
WLTDEXQRZVQJTQ-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(NCc2cccnc2)cc2c(NCc3ccccc3)ncnc12
Aliases
BDBM116360 (preferred) 4-(Benzylamino)-6-(pyridin-3-ylmethylamino)quinazoline-8-carboxamide (source_name) BDBM116360 (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:BDBM116360 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116360 Open - 10.7270/Q21G0JZX
PubChem CID66763189 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(NCc2cccnc2)cc2c(NCc3ccccc3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004576/BDB004576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004576/BDB004576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004576/BDB004576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004576/BDB004576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004576/BDB004576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116360 IC50 6900 nM Low DOI: 10.7270/Q21G0JZX 1