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Bisanilinopyrimidine, 9c

E3L004049
Internal ID: BDB004049
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004049/BDB004049.sdf
Basic Properties
Compound ID
E3L004049
Internal ID
BDB004049
Molecular formula
C20H20ClN5O2
Molecular weight
397.866000
Exact mass
397.130553
XLogP
3.9934
TPSA
88.1700
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 18.00000000 nM
3 activity record(s) imported
InChIKey
JXDMCBSKXVYKEG-UHFFFAOYSA-N
SMILES
COCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Aliases
BDBM92830 (preferred) Bisanilinopyrimidine, 9c (source_name) BDBM92830 (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:BDBM92830 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92830 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID70702150 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004049/BDB004049.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004049/BDB004049.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004049/BDB004049.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004049/BDB004049.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004049/BDB004049.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92830 IC50 18 nM High DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92830 IC50 18 nM High DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92830 IC50 5500 nM Low DOI: 10.7270/Q2J1020R 1