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BDBM50425863

E3L055627
Internal ID: BDB055627
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055627/BDB055627.sdf
Basic Properties
Compound ID
E3L055627
Internal ID
BDB055627
Molecular formula
C21H26Cl2N6O3
Molecular weight
481.384000
Exact mass
480.144344
XLogP
2.5226
TPSA
111.6400
HBA / HBD
8 / 4
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
PIKLKDCPFVVYDK-QZTJIDSGSA-N
SMILES
CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
Aliases
BDBM50425863 (preferred) 2-(3,5-dichloroanilino)-4-[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide (source_name) BDBM50425863 (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:BDBM50425863 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50425863 Open - 10.1016/j.bmcl.2012.12.028 PMID: 23312943
PubChem CID71553152 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)nc2N[C@@H]2COC[C@H]2O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055627/BDB055627.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055627/BDB055627.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055627/BDB055627.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055627/BDB055627.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055627/BDB055627.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50425863 IC50 30000 nM Low DOI: 10.1016/j.bmcl.2012.12.028
PMID: 23312943 		1