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BDBM209953

E3L008517
Internal ID: BDB008517
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB008517/BDB008517.sdf
Basic Properties
Compound ID
E3L008517
Internal ID
BDB008517
Molecular formula
C18H12F6N4
Molecular weight
398.310000
Exact mass
398.096616
XLogP
6.0014
TPSA
49.8400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 10000.00000000 nM
2 activity record(s) imported
InChIKey
IBYLPBUWVRPBOA-UHFFFAOYSA-N
SMILES
FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1
Aliases
BDBM209953 (preferred) N-{2-[3-(trifluoromethyl)anilino]-4-pyrimidinyl}-N-[3-(trifluoromethyl)phenyl]amine (source_name) BDBM209953 (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:BDBM209953 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209953 Open - 10.7270/Q2J1020R
PubChem CID71472473 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008517/BDB008517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008517/BDB008517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008517/BDB008517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008517/BDB008517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008517/BDB008517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209953 IC50 23700 nM Low DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209953 IC50 10000 nM Low DOI: 10.7270/Q2J1020R 1