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4-[(4-Anilino-5-fluoropyrimidin-2-yl)amino]benzamide

E3L063098
Internal ID: BDB063098
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB063098/BDB063098.sdf
Basic Properties
Compound ID
E3L063098
Internal ID
BDB063098
Molecular formula
C17H14FN5O
Molecular weight
323.331000
Exact mass
323.118238
XLogP
3.2018
TPSA
92.9300
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 5.40000000 nM
1 activity record(s) imported
InChIKey
IBAUSYCHSXHDOA-UHFFFAOYSA-N
SMILES
NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1
Aliases
BDBM50612029 (preferred) 4-[(4-Anilino-5-fluoropyrimidin-2-yl)amino]benzamide (source_name) BDBM50612029 (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:BDBM50612029 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612029 Open - 10.7270/Q2TT4W5V PMID: 32693295
PubChem CID86030571 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063098/BDB063098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063098/BDB063098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063098/BDB063098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063098/BDB063098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063098/BDB063098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50612029 IC50 5.4 nM Very high DOI: 10.7270/Q2TT4W5V
PMID: 32693295 		1