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BDBM50330550

E3L052900
Internal ID: BDB052900
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052900/BDB052900.sdf
Basic Properties
Compound ID
E3L052900
Internal ID
BDB052900
Molecular formula
C25H25ClN2O2
Molecular weight
420.940000
Exact mass
420.160456
XLogP
5.7962
TPSA
58.5300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 40340.00000000 nM
1 activity record(s) imported
InChIKey
LVJNXLPLFAZAJC-UHFFFAOYSA-N
SMILES
CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C2C(=O)CC(C)(C)CC2=N1
Aliases
BDBM50330550 (preferred) N-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide (source_name) BDBM50330550 (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:BDBM50330550 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330550 Open - 10.1016/j.bmc.2010.09.020 PMID: 20934346
PubChem CID91933585 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C2C(=O)CC(C)(C)CC2=N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052900/BDB052900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052900/BDB052900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052900/BDB052900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052900/BDB052900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052900/BDB052900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50330550 IC50 40340 nM Low DOI: 10.1016/j.bmc.2010.09.020
PMID: 20934346 		1