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2,4-Bisanilinopyrimidine, 14

E3L001501
Internal ID: BDB001501
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001501/BDB001501.sdf
Basic Properties
Compound ID
E3L001501
Internal ID
BDB001501
Molecular formula
C20H18FN5O2
Molecular weight
379.395000
Exact mass
379.144453
XLogP
3.7007
TPSA
99.1700
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
MOVLGZOUINJGGA-UHFFFAOYSA-N
SMILES
O=C(NC1CC1)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
Aliases
BDBM31835 (preferred) 2,4-Bisanilinopyrimidine, 14 (source_name) BDBM31835 (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:BDBM31835 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31835 Open - 10.1021/jm9000314 PMID: 19402633
PubChem CID44139712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CC1)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001501/BDB001501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001501/BDB001501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001501/BDB001501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001501/BDB001501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001501/BDB001501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31835 IC50 54 nM High DOI: 10.1021/jm9000314
PMID: 19402633 		1