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BDBM116488

E3L004701
Internal ID: BDB004701
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004701/BDB004701.sdf
Basic Properties
Compound ID
E3L004701
Internal ID
BDB004701
Molecular formula
C18H14N4O2
Molecular weight
318.336000
Exact mass
318.111676
XLogP
3.0870
TPSA
94.0400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
WBXAZIHUNVIWMP-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCc3ccc4occc4c3)ncnc12
Aliases
BDBM116488 (preferred) 4-(1-Benzofuran-5-ylmethylamino)quinazoline-8-carboxamide (source_name) BDBM116488 (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:BDBM116488 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116488 Open - 10.7270/Q21G0JZX
PubChem CID66763454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3ccc4occc4c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004701/BDB004701.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004701/BDB004701.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004701/BDB004701.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004701/BDB004701.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004701/BDB004701.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116488 IC50 1000 nM Moderate DOI: 10.7270/Q21G0JZX 1