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BDBM116617

E3L004815
Internal ID: BDB004815
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004815/BDB004815.sdf
Basic Properties
Compound ID
E3L004815
Internal ID
BDB004815
Molecular formula
C27H28N8O2
Molecular weight
496.575000
Exact mass
496.233522
XLogP
2.7399
TPSA
129.3700
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 2.30000000 nM
1 activity record(s) imported
InChIKey
KXEJAEQUXNWZTK-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(C(=O)Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)cn2)CC1
Aliases
BDBM116617 (preferred) 4-[[3-[[6-(4-Methylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116617 (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:BDBM116617 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116617 Open - 10.7270/Q21G0JZX
PubChem CID68078696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(C(=O)Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004815/BDB004815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004815/BDB004815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004815/BDB004815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004815/BDB004815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004815/BDB004815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116617 IC50 2.3 nM Very high DOI: 10.7270/Q21G0JZX 1