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BDBM50324285

E3L052663
Internal ID: BDB052663
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052663/BDB052663.sdf
Basic Properties
Compound ID
E3L052663
Internal ID
BDB052663
Molecular formula
C22H21FN2O4
Molecular weight
396.418000
Exact mass
396.148535
XLogP
3.8188
TPSA
99.2600
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 456.00000000 nM
1 activity record(s) imported
InChIKey
CSGJTEYSKUXNMF-UHFFFAOYSA-N
SMILES
CC1(C)CC(=O)c2c([nH]c(C=C3C(=O)Nc4ccc(F)cc43)c2CCC(=O)O)C1
Aliases
BDBM50324285 (preferred) BDBM50324285 (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:BDBM50324285 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324285 Open - 10.1021/jm1001869 PMID: 20681538
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC(=O)c2c([nH]c(C=C3C(=O)Nc4ccc(F)cc43)c2CCC(=O)O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052663/BDB052663.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052663/BDB052663.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052663/BDB052663.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052663/BDB052663.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052663/BDB052663.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324285 IC50 456 nM Moderate DOI: 10.1021/jm1001869
PMID: 20681538 		1