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BDBM50519158

E3L058924
Internal ID: BDB058924
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB058924/BDB058924.sdf
Basic Properties
Compound ID
E3L058924
Internal ID
BDB058924
Molecular formula
C21H13Cl2N3O2S
Molecular weight
442.327000
Exact mass
441.010553
XLogP
6.1077
TPSA
71.0900
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Kd unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
MRITYVDXXFOOAU-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
Aliases
BDBM50519158 (preferred) 6-(3,4-Dichlorobenzamido)-N-(thiazol-2-yl)-2-naphthamide (source_name) BDBM50519158 (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:BDBM50519158 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519158 Open - 10.1021/acs.jmedchem.9b00353 PMID: 31381325
PubChem CID138911334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058924/BDB058924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058924/BDB058924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058924/BDB058924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058924/BDB058924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058924/BDB058924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50519158 Kd 23 nM High DOI: 10.1021/acs.jmedchem.9b00353
PMID: 31381325 		1