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BDBM387205

E3L017347
Internal ID: BDB017347
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017347/BDB017347.sdf
Basic Properties
Compound ID
E3L017347
Internal ID
BDB017347
Molecular formula
C28H19ClN4O
Molecular weight
462.940000
Exact mass
462.124739
XLogP
5.7664
TPSA
63.5700
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
CLFYTABSRQFXOA-UHFFFAOYSA-N
SMILES
O=c1[nH]c2nccc(Cl)c2c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12
Aliases
BDBM387205 (preferred) 9-Chloro-2-trityl-2H-pyrazolo[3,4-c][1,8]naphthyridin-4(5H)-one (source_name) BDBM387205 (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:BDBM387205 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387205 Open - 10.7270/Q2SB482X
PubChem CID58564235 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2nccc(Cl)c2c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017347/BDB017347.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017347/BDB017347.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017347/BDB017347.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017347/BDB017347.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017347/BDB017347.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387205 IC50 550 nM Moderate DOI: 10.7270/Q2SB482X 1