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2,4-Bisanilinopyrimidine, 38

E3L001538
Internal ID: BDB001538
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001538/BDB001538.sdf
Basic Properties
Compound ID
E3L001538
Internal ID
BDB001538
Molecular formula
C20H20FN5O2
Molecular weight
381.411000
Exact mass
381.160103
XLogP
3.9467
TPSA
99.1700
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 51.00000000 nM
1 activity record(s) imported
InChIKey
YQJQJLXDRHRUTQ-UHFFFAOYSA-N
SMILES
CC(C)NC(=O)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
Aliases
BDBM31872 (preferred) 2,4-Bisanilinopyrimidine, 38 (source_name) BDBM31872 (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:BDBM31872 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31872 Open - 10.1021/jm9000314 PMID: 19402633
PubChem CID44224093 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NC(=O)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001538/BDB001538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001538/BDB001538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001538/BDB001538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001538/BDB001538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001538/BDB001538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31872 IC50 51 nM High DOI: 10.1021/jm9000314
PMID: 19402633 		1