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Bisanilinopyrimidine, 9a

E3L004047
Internal ID: BDB004047
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004047/BDB004047.sdf
Basic Properties
Compound ID
E3L004047
Internal ID
BDB004047
Molecular formula
C23H25ClN6O2
Molecular weight
452.946000
Exact mass
452.172752
XLogP
3.6792
TPSA
91.4100
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 28.00000000 nM
3 activity record(s) imported
InChIKey
DKDRRZIRAAABEN-UHFFFAOYSA-N
SMILES
O=C(NCCN1CCOCC1)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Aliases
BDBM92828 (preferred) Bisanilinopyrimidine, 9a (source_name) BDBM92828 (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:BDBM92828 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92828 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID70702148 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCOCC1)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004047/BDB004047.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004047/BDB004047.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004047/BDB004047.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004047/BDB004047.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004047/BDB004047.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92828 IC50 28 nM High DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92828 IC50 5500 nM Low DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92828 IC50 216 nM Moderate DOI: 10.1021/jm300334d
PMID: 22803810 		1