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BDBM116886

E3L005055
Internal ID: BDB005055
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005055/BDB005055.sdf
Basic Properties
Compound ID
E3L005055
Internal ID
BDB005055
Molecular formula
C31H39N7O3
Molecular weight
557.699000
Exact mass
557.311438
XLogP
3.8838
TPSA
137.6600
HBA / HBD
9 / 5
Rotatable bonds
15
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
JLOVLGWBSKSKJB-UHFFFAOYSA-N
SMILES
CCN(CC)CCNCc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(O)c4ccc(OC)cc4)c3)c2c1
Aliases
BDBM116886 (preferred) 6-[[2-(Diethylamino)ethylamino]methyl]-4-[[3-[[hydroxy-(4-methoxyphenyl)methyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116886 (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:BDBM116886 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116886 Open - 10.7270/Q21G0JZX
PubChem CID68078871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCNCc1cc(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/BDB005055/BDB005055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005055/BDB005055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005055/BDB005055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005055/BDB005055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005055/BDB005055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116886 IC50 7 nM Very high DOI: 10.7270/Q21G0JZX 1