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BDBM50004234

E3L043224
Internal ID: BDB043224
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB043224/BDB043224.sdf
Basic Properties
Compound ID
E3L043224
Internal ID
BDB043224
Molecular formula
C21H25ClN8O2
Molecular weight
456.938000
Exact mass
456.178900
XLogP
3.1871
TPSA
111.3000
HBA / HBD
9 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 7.70000000 nM
1 activity record(s) imported
InChIKey
VSNAFBXUZUBZJH-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1Cl
Aliases
BDBM50004234 (preferred) methyl 2-chloro-4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate (source_name) BDBM50004234 (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:BDBM50004234 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50004234 Open - 10.1016/j.ejmech.2014.03.027 PMID: 24681066
PubChem CID72194671 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043224/BDB043224.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043224/BDB043224.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043224/BDB043224.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043224/BDB043224.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043224/BDB043224.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50004234 IC50 7.7 nM Very high DOI: 10.1016/j.ejmech.2014.03.027
PMID: 24681066 		1