< Back to small molecule database

BDBM50425862

E3L055626
Internal ID: BDB055626
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055626/BDB055626.sdf
Basic Properties
Compound ID
E3L055626
Internal ID
BDB055626
Molecular formula
C22H26Cl2N6O
Molecular weight
461.397000
Exact mass
460.154515
XLogP
5.7751
TPSA
79.1100
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1550.00000000 nM
1 activity record(s) imported
InChIKey
ZTSOUDMNSOYCTG-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
Aliases
BDBM50425862 (preferred) 2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidine-2,4-diamine (source_name) BDBM50425862 (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:BDBM50425862 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50425862 Open - 10.1016/j.bmcl.2012.12.028 PMID: 23312943
PubChem CID71553154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055626/BDB055626.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055626/BDB055626.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055626/BDB055626.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055626/BDB055626.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055626/BDB055626.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50425862 IC50 1550 nM Low DOI: 10.1016/j.bmcl.2012.12.028
PMID: 23312943 		1