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BDBM50097418

E3L045686
Internal ID: BDB045686
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045686/BDB045686.sdf
Basic Properties
Compound ID
E3L045686
Internal ID
BDB045686
Molecular formula
C18H12ClFN4
Molecular weight
338.773000
Exact mass
338.073452
XLogP
3.8693
TPSA
64.1600
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 6000.00000000 nM
1 activity record(s) imported
InChIKey
FBRAIVNJLBZIIY-UHFFFAOYSA-N
SMILES
Nc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
Aliases
BDBM50097418 (preferred) 2-Amino-9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine (source_name) BDBM50097418 (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:BDBM50097418 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50097418 Open - 10.1021/ml500409n PMID: 26101564
PubChem CID9862708 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045686/BDB045686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045686/BDB045686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045686/BDB045686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045686/BDB045686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045686/BDB045686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50097418 IC50 6000 nM Low DOI: 10.1021/ml500409n
PMID: 26101564 		1