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Bisanilinopyrimidine, 3a

E3L004017
Internal ID: BDB004017
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004017/BDB004017.sdf
Basic Properties
Compound ID
E3L004017
Internal ID
BDB004017
Molecular formula
C17H15N5O3
Molecular weight
337.339000
Exact mass
337.117489
XLogP
2.9145
TPSA
122.3900
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 9000.00000000 nM
1 activity record(s) imported
InChIKey
CNPGGULOTCOTCG-UHFFFAOYSA-N
SMILES
NOc1ccccc1Nc1nccc(Nc2ccccc2C(=O)O)n1
Aliases
BDBM92790 (preferred) Bisanilinopyrimidine, 3a (source_name) BDBM92790 (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:BDBM92790 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92790 Open - 10.1021/jm300334d PMID: 22803810
PubChem CID70702123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NOc1ccccc1Nc1nccc(Nc2ccccc2C(=O)O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004017/BDB004017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004017/BDB004017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004017/BDB004017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004017/BDB004017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004017/BDB004017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92790 IC50 9000 nM Low DOI: 10.1021/jm300334d
PMID: 22803810 		1