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BDBM116925

E3L005094
Internal ID: BDB005094
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005094/BDB005094.sdf
Basic Properties
Compound ID
E3L005094
Internal ID
BDB005094
Molecular formula
C27H27N5O5
Molecular weight
501.543000
Exact mass
501.201219
XLogP
3.6269
TPSA
137.6900
HBA / HBD
8 / 3
Rotatable bonds
11
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 0.06000000 nM
1 activity record(s) imported
InChIKey
OVWZZXGBBZJATH-UHFFFAOYSA-N
SMILES
COCCOc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(=O)c4ccc(OC)cc4)c3)c2c1
Aliases
BDBM116925 (preferred) 4-[[3-[(4-Methoxybenzoyl)amino]phenyl]methylamino]-6-(2-methoxyethoxy)quinazoline-8-carboxamide (source_name) BDBM116925 (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:BDBM116925 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116925 Open - 10.7270/Q21G0JZX
PubChem CID66763244 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(=O)c4ccc(OC)cc4)c3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005094/BDB005094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005094/BDB005094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005094/BDB005094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005094/BDB005094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005094/BDB005094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116925 IC50 0.06 nM Very high DOI: 10.7270/Q21G0JZX 1