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BDBM209966

E3L008530
Internal ID: BDB008530
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB008530/BDB008530.sdf
Basic Properties
Compound ID
E3L008530
Internal ID
BDB008530
Molecular formula
C24H18F3N5O
Molecular weight
449.436000
Exact mass
449.146345
XLogP
6.2349
TPSA
78.9400
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 8500.00000000 nM
2 activity record(s) imported
InChIKey
RCGHBTPLNQKMGO-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)c1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1
Aliases
BDBM209966 (preferred) N-phenyl-3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide (source_name) BDBM209966 (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:BDBM209966 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209966 Open - 10.7270/Q2J1020R
PubChem CID124081229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1)c1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008530/BDB008530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008530/BDB008530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008530/BDB008530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008530/BDB008530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008530/BDB008530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209966 IC50 8500 nM Low DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209966 IC50 >50000 nM Low DOI: 10.7270/Q2J1020R 1