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BDBM31833

E3L001499
Internal ID: BDB001499
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001499/BDB001499.sdf
Basic Properties
Compound ID
E3L001499
Internal ID
BDB001499
Molecular formula
C23H17ClFN5O2
Molecular weight
449.873000
Exact mass
449.105481
XLogP
5.7142
TPSA
99.1700
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
ZYURNHOEBWWJHI-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1)c1ccccc1Cl
Aliases
BDBM31833 (preferred) 2-Chloro-N-[4-({5-Fluoro-2-[(4-Hydroxyphenyl)amino]pyrimidin-4-Yl}amino)phenyl]benzamide (source_name) BDBM31833 (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:BDBM31833 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31833 Open - 10.1021/jm9000314 PMID: 19402633
PubChem CID42628076 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1)c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001499/BDB001499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001499/BDB001499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001499/BDB001499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001499/BDB001499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001499/BDB001499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31833 IC50 6 nM Very high DOI: 10.1021/jm9000314
PMID: 19402633 		1