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BDBM50382028

E3L054583
Internal ID: BDB054583
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054583/BDB054583.sdf
Basic Properties
Compound ID
E3L054583
Internal ID
BDB054583
Molecular formula
C31H38N10OS
Molecular weight
598.781000
Exact mass
598.295077
XLogP
4.7156
TPSA
108.5100
HBA / HBD
9 / 2
Rotatable bonds
10
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 859.00000000 nM
1 activity record(s) imported
InChIKey
ZWGGSMUWSPJJIU-UHFFFAOYSA-N
SMILES
Cc1cn2c(-c3cnn(CC(=O)NCc4cccc(N(C)C)c4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
Aliases
BDBM50382028 (preferred) BDBM50382028 (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:BDBM50382028 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382028 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(N(C)C)c4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054583/BDB054583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054583/BDB054583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054583/BDB054583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054583/BDB054583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054583/BDB054583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50382028 IC50 859 nM Moderate DOI: 10.1016/j.bmcl.2012.03.051
PMID: 22503250 		1