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BDBM109206

E3L004426
Internal ID: BDB004426
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004426/BDB004426.sdf
Basic Properties
Compound ID
E3L004426
Internal ID
BDB004426
Molecular formula
C65H69ClFN9O11S2
Molecular weight
1270.904000
Exact mass
1269.423052
XLogP
10.1296
TPSA
287.7400
HBA / HBD
15 / 5
Rotatable bonds
24
Heavy atoms / rings
89 / 9
Activity summary
Kd unknown 0.27300000 nM
2 activity record(s) imported
InChIKey
KBWQVCDVBPIONT-QLLCQSQASA-N
SMILES
CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3OC)=NC4)cc2OC)C(N)=O)c2cc(S(=O)(=O)O)ccc21
Aliases
BDBM109206 (preferred) BDBM109206 (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:BDBM109206 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM109206 Open - 10.1002/cbic.201300613 PMID: 24403173
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3OC)=NC4)cc2OC)C(N)=O)c2cc(S(=O)(=O)O)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004426/BDB004426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004426/BDB004426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004426/BDB004426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004426/BDB004426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004426/BDB004426.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM109206 Kd 0.527 nM Very high DOI: 10.1002/cbic.201300613
PMID: 24403173 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM109206 Kd 0.273 nM Very high DOI: 10.1002/cbic.201300613
PMID: 24403173 		1