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BDBM116874

E3L005043
Internal ID: BDB005043
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005043/BDB005043.sdf
Basic Properties
Compound ID
E3L005043
Internal ID
BDB005043
Molecular formula
C23H20N6O3
Molecular weight
428.452000
Exact mass
428.159689
XLogP
2.8424
TPSA
142.8600
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 2.70000000 nM
1 activity record(s) imported
InChIKey
LNSIQBCMRAUWIA-UHFFFAOYSA-N
SMILES
CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(=O)[nH]c2)c1
Aliases
BDBM116874 (preferred) 4-[1-[3-[(6-oxo-1H-pyridine-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide (source_name) BDBM116874 (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:BDBM116874 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116874 Open - 10.7270/Q21G0JZX
PubChem CID66763362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(=O)[nH]c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005043/BDB005043.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005043/BDB005043.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005043/BDB005043.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005043/BDB005043.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005043/BDB005043.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116874 IC50 2.7 nM Very high DOI: 10.7270/Q21G0JZX 1