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9,10-Anthracenedione, 2-(chloromethyl)-1,4-dihydroxy-

E3L062120
Internal ID: BDB062120
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB062120/BDB062120.sdf
Basic Properties
Compound ID
E3L062120
Internal ID
BDB062120
Molecular formula
C15H9ClO4
Molecular weight
288.686000
Exact mass
288.018936
XLogP
2.6120
TPSA
74.6000
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
KNBNIYMUAWUNOC-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(=O)c2c(O)c(CCl)cc(O)c21
Aliases
BDBM50594274 (preferred) 9,10-Anthracenedione, 2-(chloromethyl)-1,4-dihydroxy- (source_name) BDBM50594274 (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:BDBM50594274 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594274 Open - 10.7270/Q2T72NFX PMID: 35687347
PubChem CID12220563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(=O)c2c(O)c(CCl)cc(O)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062120/BDB062120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062120/BDB062120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062120/BDB062120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062120/BDB062120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062120/BDB062120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50594274 IC50 120 nM Moderate DOI: 10.7270/Q2T72NFX
PMID: 35687347 		1