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BDBM387227

E3L017368
Internal ID: BDB017368
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017368/BDB017368.sdf
Basic Properties
Compound ID
E3L017368
Internal ID
BDB017368
Molecular formula
C16H10ClN3O2
Molecular weight
311.728000
Exact mass
311.046154
XLogP
4.0663
TPSA
70.9200
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
WJTJBXCCDALTRN-UHFFFAOYSA-N
SMILES
O=c1[nH]c2nccc(Nc3ccc(Cl)cc3)c2c2occc12
Aliases
BDBM387227 (preferred) 9-[(4-Chlorophenyl)amino]furo[3,2-c][1,8]naphthyridin-4(5h)-one (source_name) BDBM387227 (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:BDBM387227 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387227 Open - 10.7270/Q2SB482X
PubChem CID58564234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2nccc(Nc3ccc(Cl)cc3)c2c2occc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017368/BDB017368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017368/BDB017368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017368/BDB017368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017368/BDB017368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017368/BDB017368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387227 IC50 550 nM Moderate DOI: 10.7270/Q2SB482X 1