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BDBM116776

E3L004947
Internal ID: BDB004947
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004947/BDB004947.sdf
Basic Properties
Compound ID
E3L004947
Internal ID
BDB004947
Molecular formula
C28H29FN6O3
Molecular weight
516.577000
Exact mass
516.228517
XLogP
4.2336
TPSA
122.4700
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
FPDMCBWYLQMASE-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Nc2cccc(C(CCN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1F
Aliases
BDBM116776 (preferred) 4-[[3-(Dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide (source_name) BDBM116776 (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:BDBM116776 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116776 Open - 10.7270/Q21G0JZX
PubChem CID66764028 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2cccc(C(CCN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004947/BDB004947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004947/BDB004947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004947/BDB004947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004947/BDB004947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004947/BDB004947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116776 IC50 5 nM Very high DOI: 10.7270/Q21G0JZX 1