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BDBM50157628

E3L047036
Internal ID: BDB047036
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047036/BDB047036.sdf
Basic Properties
Compound ID
E3L047036
Internal ID
BDB047036
Molecular formula
C27H33FN6O3
Molecular weight
508.598000
Exact mass
508.259817
XLogP
3.2450
TPSA
98.7400
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
KJDKBIYPTUYYHT-ZCNNSNEGSA-N
SMILES
CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c(N)ncnc43)C2)CC1
Aliases
BDBM50157628 (preferred) BDBM50157628 (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:BDBM50157628 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50157628 Open - 10.1016/j.bmcl.2016.02.075 PMID: 26951753
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c(N)ncnc43)C2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047036/BDB047036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047036/BDB047036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047036/BDB047036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047036/BDB047036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047036/BDB047036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50157628 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2016.02.075
PMID: 26951753 		1