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2,4-Bisanilinopyrimidine, 32

E3L001532
Internal ID: BDB001532
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001532/BDB001532.sdf
Basic Properties
Compound ID
E3L001532
Internal ID
BDB001532
Molecular formula
C17H15FN4O
Molecular weight
310.332000
Exact mass
310.122989
XLogP
4.1169
TPSA
70.0700
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 67.00000000 nM
1 activity record(s) imported
InChIKey
GUSWKTSJWYUILM-UHFFFAOYSA-N
SMILES
Cc1ccccc1Nc1nc(Nc2ccc(O)cc2)ncc1F
Aliases
BDBM31866 (preferred) 2,4-Bisanilinopyrimidine, 32 (source_name) BDBM31866 (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:BDBM31866 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31866 Open - 10.1021/jm9000314 PMID: 19402633
PubChem CID44224087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1Nc1nc(Nc2ccc(O)cc2)ncc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001532/BDB001532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001532/BDB001532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001532/BDB001532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001532/BDB001532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001532/BDB001532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31866 IC50 67 nM High DOI: 10.1021/jm9000314
PMID: 19402633 		1