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BDBM50333656

E3L052929
Internal ID: BDB052929
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052929/BDB052929.sdf
Basic Properties
Compound ID
E3L052929
Internal ID
BDB052929
Molecular formula
C21H20Cl2N4OS
Molecular weight
447.391000
Exact mass
446.073488
XLogP
5.1515
TPSA
48.4700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 0.50000000 nM
1 activity record(s) imported
InChIKey
RRDMXURVZWDTOU-UHFFFAOYSA-N
SMILES
O=C(c1cccc(Cl)c1Cl)N1CCN(Cc2cccc(Nc3nccs3)c2)CC1
Aliases
BDBM50333656 (preferred) (2,3-Dichlorophenyl)(4-(3-(thiazol-2-ylamino)benzyl)piperazin-1-yl)methanone (source_name) BDBM50333656 (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:BDBM50333656 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333656 Open - 10.1016/j.bmc.2010.11.064 PMID: 21194953
PubChem CID53320716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc(Cl)c1Cl)N1CCN(Cc2cccc(Nc3nccs3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052929/BDB052929.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052929/BDB052929.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052929/BDB052929.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052929/BDB052929.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052929/BDB052929.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50333656 IC50 0.5 nM Very high DOI: 10.1016/j.bmc.2010.11.064
PMID: 21194953 		1