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BDBM50425830

E3L055624
Internal ID: BDB055624
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055624/BDB055624.sdf
Basic Properties
Compound ID
E3L055624
Internal ID
BDB055624
Molecular formula
C24H30Cl2N6O2
Molecular weight
505.450000
Exact mass
504.180730
XLogP
4.4923
TPSA
99.2500
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
VDKBGBCLPKTOGS-UHFFFAOYSA-N
SMILES
O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
Aliases
BDBM50425830 (preferred) 4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (source_name) BDBM50425830 (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:BDBM50425830 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50425830 Open - 10.1016/j.bmcl.2012.12.013 PMID: 23312472
PubChem CID71552941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055624/BDB055624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055624/BDB055624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055624/BDB055624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055624/BDB055624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055624/BDB055624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50425830 IC50 >30000 nM Low DOI: 10.1016/j.bmcl.2012.12.013
PMID: 23312472 		1