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BDBM50352305

E3L053651
Internal ID: BDB053651
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053651/BDB053651.sdf
Basic Properties
Compound ID
E3L053651
Internal ID
BDB053651
Molecular formula
C29H29FN8O3S
Molecular weight
588.669000
Exact mass
588.206736
XLogP
4.2474
TPSA
132.7000
HBA / HBD
9 / 4
Rotatable bonds
10
Heavy atoms / rings
42 / 6
Activity summary
Kd unknown 53.00000000 nM
1 activity record(s) imported
InChIKey
LWIAVJGVALWTGR-JTHBVZDNSA-N
SMILES
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5ccc(F)cc5)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
Aliases
BDBM50352305 (preferred) BDBM50352305 (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:BDBM50352305 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352305 Open - 10.1016/j.bmcl.2011.07.027 PMID: 21802948
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5ccc(F)cc5)C[C@H]4CO)cc3)nn3cccc23)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053651/BDB053651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053651/BDB053651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053651/BDB053651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053651/BDB053651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053651/BDB053651.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50352305 Kd 53 nM High DOI: 10.1016/j.bmcl.2011.07.027
PMID: 21802948 		1