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BDBM50425864

E3L055628
Internal ID: BDB055628
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055628/BDB055628.sdf
Basic Properties
Compound ID
E3L055628
Internal ID
BDB055628
Molecular formula
C25H35Cl2N7O
Molecular weight
520.509000
Exact mass
519.228014
XLogP
4.6357
TPSA
85.4200
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
SQKBBDOFPPNVCL-UHFFFAOYSA-N
SMILES
CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
Aliases
BDBM50425864 (preferred) 2-(3,5-dichloroanilino)-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide (source_name) BDBM50425864 (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:BDBM50425864 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50425864 Open - 10.1016/j.bmcl.2012.12.028 PMID: 23312943
PubChem CID71553085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055628/BDB055628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055628/BDB055628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055628/BDB055628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055628/BDB055628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055628/BDB055628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50425864 IC50 30000 nM Low DOI: 10.1016/j.bmcl.2012.12.028
PMID: 23312943 		1