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BDBM209968

E3L008532
Internal ID: BDB008532
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB008532/BDB008532.sdf
Basic Properties
Compound ID
E3L008532
Internal ID
BDB008532
Molecular formula
C19H19N5O2
Molecular weight
349.394000
Exact mass
349.153875
XLogP
3.7280
TPSA
90.3800
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 15000.00000000 nM
2 activity record(s) imported
InChIKey
DHDVEHJALGZIFE-UHFFFAOYSA-N
SMILES
CN(C)c1cc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2)n1
Aliases
BDBM209968 (preferred) 2-[[2-Anilino-6-(dimethylamino)pyrimidin-4-yl]amino]benzoic acid (source_name) BDBM209968 (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:BDBM209968 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209968 Open - 10.7270/Q2J1020R
PubChem CID71472625 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1cc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008532/BDB008532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008532/BDB008532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008532/BDB008532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008532/BDB008532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008532/BDB008532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209968 IC50 >15000 nM Low DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209968 IC50 >50000 nM Low DOI: 10.7270/Q2J1020R 1