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BDBM109207

E3L004427
Internal ID: BDB004427
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004427/BDB004427.sdf
Basic Properties
Compound ID
E3L004427
Internal ID
BDB004427
Molecular formula
C109H18ClFN35O19S2+7
Molecular weight
2240.154000
Exact mass
2238.059376
XLogP
-9.7358
TPSA
888.9600
HBA / HBD
22 / 2
Rotatable bonds
67
Heavy atoms / rings
167 / 9
Activity summary
Kd unknown 4.34000000 nM
2 activity record(s) imported
InChIKey
ZKWNOIYVXYWOGP-UHFFFAOYSA-N
SMILES
[C][C]N1/C(=[C]/[C]=[C]/[C]=[C]/C2=[N+]([C][C])c3ccc(S(=O)(=O)O)cc3C2([C])[C])C([C])([C][C][C]C(=O)[N][C][C][C][C][C]([N]C(=O)[C]([C][C][C][N+]=C([N])[N])[N]C(=O)[C]([C][C][C][N]C([N])=[N+])[N]C(=O)[C]([C][C][C][N]C([N])=[N+])[N]C(=O)[C]([C][C][C][N]C([N])=[N+])[N]C(=O)[C]([C][C][C][N]C([N])=[N+])[N]C(=O)[C]([C][C][C][N]C([N])=[N+])[N]C([C])=O)C(=O)[N][C]([C][C][C][C][N]C(=O)c2ccc([N]c3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3O[C])=N[C]4)cc2O[C])C([N])=O)c2cc(S(=O)(=O)O)ccc21
Aliases
BDBM109207 (preferred) BDBM109207 (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:BDBM109207 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM109207 Open - 10.1002/cbic.201300613 PMID: 24403173
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference [C][C]N1/C(=[C]/[C]=[C]/[C]=[C]/C2=[N+]([C][C])c3ccc(S(=O)(=O)O)cc3C2([C])[C])C([C])([C][C][C]C(=O)[N][C][C][C][C][C]([N]C(=O)[C]([C][C][C][N+]=C([N])[N])[N]C(=O)[C]([C][C][C][N]C([N])=[N+])[N]C(=O)[C]([C][C][C][N]C([N])=[N+])[N]C(=O)[C]([C][C][C][N]C([N])=[N+])[N]C(=O)[C]([C][C][C][N]C([N])=[N+])[N]C(=O)[C]([C][C][C][N]C([N])=[N+])[N]C([C])=O)C(=O)[N][C]([C][C][C][C][N]C(=O)c2ccc([N]c3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3O[C])=N[C]4)cc2O[C])C([N])=O)c2cc(S(=O)(=O)O)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004427/BDB004427.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004427/BDB004427.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004427/BDB004427.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004427/BDB004427.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004427/BDB004427.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM109207 Kd 4.34 nM Very high DOI: 10.1002/cbic.201300613
PMID: 24403173 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM109207 Kd 5.2 nM Very high DOI: 10.1002/cbic.201300613
PMID: 24403173 		1