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BDBM50361096

E3L053976
Internal ID: BDB053976
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053976/BDB053976.sdf
Basic Properties
Compound ID
E3L053976
Internal ID
BDB053976
Molecular formula
C29H34F3N7O4
Molecular weight
601.630000
Exact mass
601.262437
XLogP
4.8095
TPSA
105.0600
HBA / HBD
9 / 1
Rotatable bonds
5
Heavy atoms / rings
43 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XZIWPAQTNPWRMB-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)n3)c2)CC1
Aliases
BDBM50361096 (preferred) BDBM50361096 (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:BDBM50361096 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361096 Open - 10.1016/j.bmcl.2011.11.065 PMID: 22154349
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)n3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053976/BDB053976.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053976/BDB053976.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053976/BDB053976.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053976/BDB053976.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053976/BDB053976.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50361096 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2011.11.065
PMID: 22154349 		1