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5-fluoro-2-N,4-N-diphenylpyrimidine-2,4-diamine

E3L001517
Internal ID: BDB001517
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001517/BDB001517.sdf
Basic Properties
Compound ID
E3L001517
Internal ID
BDB001517
Molecular formula
C16H13FN4
Molecular weight
280.306000
Exact mass
280.112425
XLogP
4.1029
TPSA
49.8400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
IOBVCHJTLVPPBR-UHFFFAOYSA-N
SMILES
Fc1cnc(Nc2ccccc2)nc1Nc1ccccc1
Aliases
BDBM31851 (preferred) 5-fluoro-2-N,4-N-diphenylpyrimidine-2,4-diamine (source_name) BDBM31851 (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:BDBM31851 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31851 Open - 10.1021/jm9000314 PMID: 19402633
PubChem CID667926 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1cnc(Nc2ccccc2)nc1Nc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001517/BDB001517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001517/BDB001517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001517/BDB001517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001517/BDB001517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001517/BDB001517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31851 IC50 80 nM High DOI: 10.1021/jm9000314
PMID: 19402633 		1