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2,4-Bisanilinopyrimidine, 33

E3L001533
Internal ID: BDB001533
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001533/BDB001533.sdf
Basic Properties
Compound ID
E3L001533
Internal ID
BDB001533
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 180.00000000 nM
1 activity record(s) imported
InChIKey
FKMCOGMATDCGOQ-UHFFFAOYSA-N
SMILES
Cc1cccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)c1
Aliases
BDBM31867 (preferred) 2,4-Bisanilinopyrimidine, 33 (source_name) BDBM31867 (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:BDBM31867 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31867 Open - 10.1021/jm9000314 PMID: 19402633
PubChem CID44224088 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001533/BDB001533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001533/BDB001533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001533/BDB001533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001533/BDB001533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001533/BDB001533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31867 IC50 180 nM Moderate DOI: 10.1021/jm9000314
PMID: 19402633 		1