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BDBM109208

E3L004428
Internal ID: BDB004428
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004428/BDB004428.sdf
Basic Properties
Compound ID
E3L004428
Internal ID
BDB004428
Molecular formula
C60H70ClFN8O10S3
Molecular weight
1213.918000
Exact mass
1212.404959
XLogP
10.0928
TPSA
266.1500
HBA / HBD
14 / 5
Rotatable bonds
25
Heavy atoms / rings
83 / 8
Activity summary
Kd unknown 0.20000000 nM
2 activity record(s) imported
InChIKey
PDWIGYNVGGQZCA-CJFNPBKYSA-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)C2(Cc3cccc(Nc4nccs4)n3)CCC(Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21
Aliases
BDBM109208 (preferred) BDBM109208 (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:BDBM109208 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM109208 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)C2(Cc3cccc(Nc4nccs4)n3)CCC(Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004428/BDB004428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004428/BDB004428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004428/BDB004428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004428/BDB004428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004428/BDB004428.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM109208 Kd 0.2 nM Very high DOI: 10.1002/cbic.201300613
PMID: 24403173 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM109208 Kd 0.544 nM Very high DOI: 10.1002/cbic.201300613
PMID: 24403173 		1