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BDBM31836

E3L001502
Internal ID: BDB001502
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001502/BDB001502.sdf
Basic Properties
Compound ID
E3L001502
Internal ID
BDB001502
Molecular formula
C31H29ClFN7O3
Molecular weight
602.070000
Exact mass
601.200444
XLogP
5.2418
TPSA
119.5600
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 4.30000000 nM
1 activity record(s) imported
InChIKey
GAAHSFKFIMENOG-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
Aliases
BDBM31836 (preferred) 4-{[2-({4-[2-(4-Acetylpiperazin-1-Yl)-2-Oxoethyl]phenyl}amino)-5-Fluoropyrimidin-4-Yl]amino}-N-(2-Chlorophenyl)benzamide (source_name) BDBM31836 (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:BDBM31836 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31836 Open - 10.1021/jm9000314 PMID: 19402633
PubChem CID42628077 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001502/BDB001502.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001502/BDB001502.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001502/BDB001502.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001502/BDB001502.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001502/BDB001502.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31836 IC50 4.3 nM Very high DOI: 10.1021/jm9000314
PMID: 19402633 		1