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2,4-Bisanilinopyrimidine, 31

E3L001531
Internal ID: BDB001531
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001531/BDB001531.sdf
Basic Properties
Compound ID
E3L001531
Internal ID
BDB001531
Molecular formula
C17H15FN4O2
Molecular weight
326.331000
Exact mass
326.117904
XLogP
3.8171
TPSA
79.3000
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 78.00000000 nM
1 activity record(s) imported
InChIKey
VIKOFEDRFOYCHQ-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
Aliases
BDBM31865 (preferred) 2,4-Bisanilinopyrimidine, 31 (source_name) BDBM31865 (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:BDBM31865 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31865 Open - 10.1021/jm9000314 PMID: 19402633
PubChem CID44224086 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001531/BDB001531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001531/BDB001531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001531/BDB001531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001531/BDB001531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001531/BDB001531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31865 IC50 78 nM High DOI: 10.1021/jm9000314
PMID: 19402633 		1