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BDBM116972

E3L005141
Internal ID: BDB005141
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005141/BDB005141.sdf
Basic Properties
Compound ID
E3L005141
Internal ID
BDB005141
Molecular formula
C25H21F2N5O3
Molecular weight
477.471000
Exact mass
477.161246
XLogP
4.4409
TPSA
119.2300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 0.83000000 nM
1 activity record(s) imported
InChIKey
YOGFDHJWPOMSHT-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cc(F)cc34)c2)cc1F
Aliases
BDBM116972 (preferred) 6-Fluoro-4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide (source_name) BDBM116972 (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:BDBM116972 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116972 Open - 10.7270/Q21G0JZX
PubChem CID66763940 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cc(F)cc34)c2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005141/BDB005141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005141/BDB005141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005141/BDB005141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005141/BDB005141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005141/BDB005141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116972 IC50 0.83 nM Very high DOI: 10.7270/Q21G0JZX 1