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BDBM209954

E3L008518
Internal ID: BDB008518
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB008518/BDB008518.sdf
Basic Properties
Compound ID
E3L008518
Internal ID
BDB008518
Molecular formula
C18H13F3N4O2
Molecular weight
374.322000
Exact mass
374.099060
XLogP
4.6808
TPSA
87.1400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 25700.00000000 nM
2 activity record(s) imported
InChIKey
KSTGGDNHULXWOY-UHFFFAOYSA-N
SMILES
O=C(O)c1ccccc1Nc1nccc(Nc2cccc(C(F)(F)F)c2)n1
Aliases
BDBM209954 (preferred) 2-[[4-[3-(Trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid (source_name) BDBM209954 (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:BDBM209954 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209954 Open - 10.7270/Q2J1020R
PubChem CID71472474 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccccc1Nc1nccc(Nc2cccc(C(F)(F)F)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008518/BDB008518.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008518/BDB008518.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008518/BDB008518.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008518/BDB008518.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008518/BDB008518.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209954 IC50 64000 nM Low DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209954 IC50 25700 nM Low DOI: 10.7270/Q2J1020R 1