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BDBM50352302

E3L053648
Internal ID: BDB053648
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053648/BDB053648.sdf
Basic Properties
Compound ID
E3L053648
Internal ID
BDB053648
Molecular formula
C27H31N9O3S
Molecular weight
561.672000
Exact mass
561.227057
XLogP
3.3993
TPSA
152.5700
HBA / HBD
9 / 5
Rotatable bonds
10
Heavy atoms / rings
40 / 6
Activity summary
Kd unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
LSEOXFVSQOHSDK-HXUWFJFHSA-N
SMILES
Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCC[C@@H]4CO)cc23)[nH]n1
Aliases
BDBM50352302 (preferred) BDBM50352302 (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:BDBM50352302 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352302 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)C4CC4)cc3)nn3cc(NC(=O)CN4CCC[C@@H]4CO)cc23)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053648/BDB053648.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053648/BDB053648.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053648/BDB053648.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053648/BDB053648.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053648/BDB053648.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50352302 Kd 10 nM Very high DOI: 10.1016/j.bmcl.2011.07.027
PMID: 21802948 		1