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BDBM209965

E3L008529
Internal ID: BDB008529
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB008529/BDB008529.sdf
Basic Properties
Compound ID
E3L008529
Internal ID
BDB008529
Molecular formula
C24H17ClF3N5O
Molecular weight
483.881000
Exact mass
483.107373
XLogP
6.8883
TPSA
78.9400
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 10200.00000000 nM
2 activity record(s) imported
InChIKey
KRSQWOCPRRSARO-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Cl)cc1)c1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1
Aliases
BDBM209965 (preferred) N-(4-chlorophenyl)-3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide (source_name) BDBM209965 (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:BDBM209965 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209965 Open - 10.7270/Q2J1020R
PubChem CID124081228 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Cl)cc1)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/BDB008529/BDB008529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008529/BDB008529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008529/BDB008529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008529/BDB008529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008529/BDB008529.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209965 IC50 >50000 nM Low DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209965 IC50 10200 nM Low DOI: 10.7270/Q2J1020R 1