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Cep-11981

E3L054459
Internal ID: BDB054459
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054459/BDB054459.sdf
Basic Properties
Compound ID
E3L054459
Internal ID
BDB054459
Molecular formula
C28H27N7O
Molecular weight
477.572000
Exact mass
477.227708
XLogP
4.7266
TPSA
89.6600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 7
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
AEULIVPVIDOLIN-UHFFFAOYSA-N
SMILES
CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
Aliases
BDBM50379186 (preferred) Cep-11981 (source_name) BDBM50379186 (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:BDBM50379186 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379186 Open - 10.1021/jm201449n PMID: 22148921
PubChem CID11751922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054459/BDB054459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054459/BDB054459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054459/BDB054459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054459/BDB054459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054459/BDB054459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50379186 IC50 42 nM High DOI: 10.1021/jm201449n
PMID: 22148921 		1