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BDBM116913

E3L005082
Internal ID: BDB005082
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005082/BDB005082.sdf
Basic Properties
Compound ID
E3L005082
Internal ID
BDB005082
Molecular formula
C24H21N5O4
Molecular weight
443.463000
Exact mass
443.159354
XLogP
3.1165
TPSA
139.4600
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
DTZJZNAWJBWOKO-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)NCc2cccc(Nc3ncnc4c(C(N)=O)cc(O)cc34)c2)cc1
Aliases
BDBM116913 (preferred) 6-Hydroxy-4-[3-[[(4-methoxybenzoyl)amino]methyl]anilino]quinazoline-8-carboxamide (source_name) BDBM116913 (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:BDBM116913 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116913 Open - 10.7270/Q21G0JZX
PubChem CID68078945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)NCc2cccc(Nc3ncnc4c(C(N)=O)cc(O)cc34)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005082/BDB005082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005082/BDB005082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005082/BDB005082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005082/BDB005082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005082/BDB005082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116913 IC50 110 nM Moderate DOI: 10.7270/Q21G0JZX 1