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BDBM116569

E3L004776
Internal ID: BDB004776
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004776/BDB004776.sdf
Basic Properties
Compound ID
E3L004776
Internal ID
BDB004776
Molecular formula
C26H25N5O2
Molecular weight
439.519000
Exact mass
439.200825
XLogP
4.7709
TPSA
110.0000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 0.27000000 nM
1 activity record(s) imported
InChIKey
KWBXLLQBOZJIAV-QGZVFWFLSA-N
SMILES
Cc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1C
Aliases
BDBM116569 (preferred) 4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116569 (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:BDBM116569 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116569 Open - 10.7270/Q21G0JZX
PubChem CID46869028 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004776/BDB004776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004776/BDB004776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004776/BDB004776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004776/BDB004776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004776/BDB004776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116569 IC50 0.27 nM Very high DOI: 10.7270/Q21G0JZX 1