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BDBM50394781

E3L055006
Internal ID: BDB055006
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055006/BDB055006.sdf
Basic Properties
Compound ID
E3L055006
Internal ID
BDB055006
Molecular formula
C29H36N10O3S
Molecular weight
604.741000
Exact mass
604.269256
XLogP
2.3644
TPSA
144.8100
HBA / HBD
10 / 4
Rotatable bonds
11
Heavy atoms / rings
43 / 6
Activity summary
Kd unknown 6.30000000 nM
1 activity record(s) imported
InChIKey
UVNLAMSMBMXIJB-OAQYLSRUSA-N
SMILES
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NCCN5CCOCC5)C4)cc3)nn3cccc23)n[nH]1
Aliases
BDBM50394781 (preferred) BDBM50394781 (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:BDBM50394781 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50394781 Open - 10.1021/jm201702g PMID: 22380736
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NCCN5CCOCC5)C4)cc3)nn3cccc23)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055006/BDB055006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055006/BDB055006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055006/BDB055006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055006/BDB055006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055006/BDB055006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50394781 Kd 6.3 nM Very high DOI: 10.1021/jm201702g
PMID: 22380736 		1