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BDBM50382011

E3L054566
Internal ID: BDB054566
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054566/BDB054566.sdf
Basic Properties
Compound ID
E3L054566
Internal ID
BDB054566
Molecular formula
C30H32F3N9OS
Molecular weight
623.709000
Exact mass
623.240262
XLogP
5.6684
TPSA
105.2700
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 413.00000000 nM
1 activity record(s) imported
InChIKey
ZFTVPSJPUDCIHD-UHFFFAOYSA-N
SMILES
Cc1cn2c(-c3cnn(CC(=O)NCc4cccc(C(F)(F)F)c4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
Aliases
BDBM50382011 (preferred) BDBM50382011 (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:BDBM50382011 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382011 Open - 10.1016/j.bmcl.2012.03.051 PMID: 22503250
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn2c(-c3cnn(CC(=O)NCc4cccc(C(F)(F)F)c4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054566/BDB054566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054566/BDB054566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054566/BDB054566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054566/BDB054566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054566/BDB054566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50382011 IC50 413 nM Moderate DOI: 10.1016/j.bmcl.2012.03.051
PMID: 22503250 		1