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BDBM50357884

E3L053872
Internal ID: BDB053872
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51617 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053872/BDB053872.sdf
Basic Properties
Compound ID
E3L053872
Internal ID
BDB053872
Molecular formula
C20H10Cl3FN2O
Molecular weight
419.670000
Exact mass
417.984274
XLogP
6.3015
TPSA
39.8300
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 10000.00000000 nM
3 activity record(s) imported
InChIKey
AUZOBOALIFKXNA-UHFFFAOYSA-N
SMILES
[O-][n+]1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1-c1c(Cl)cccc1Cl
Aliases
BDBM50357884 (preferred) 4-(2-Chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium (source_name) BDBM50357884 (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:BDBM50357884 medium
; target=Aurora kinase A
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50357884 medium
; target=Interleukin-1 receptor-associated kinase 1
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50357884 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50357884 Open - 10.1021/jm200975u PMID: 21999461
PubChem CID24896769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [O-][n+]1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1-c1c(Cl)cccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053872/BDB053872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053872/BDB053872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053872/BDB053872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053872/BDB053872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053872/BDB053872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50357884 IC50 >10000 nM Low DOI: 10.1021/jm200975u
PMID: 21999461 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50357884 IC50 >10000 nM Low DOI: 10.1021/jm200975u
PMID: 21999461 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50357884 IC50 >10000 nM Low DOI: 10.1021/jm200975u
PMID: 21999461 		1