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BDBM50469186

E3L057445
Internal ID: BDB057445
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057445/BDB057445.sdf
Basic Properties
Compound ID
E3L057445
Internal ID
BDB057445
Molecular formula
C20H16ClN5O
Molecular weight
377.835000
Exact mass
377.104338
XLogP
4.5977
TPSA
83.5600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 1300.00000000 nM
1 activity record(s) imported
InChIKey
XZQZGIIDBZOCRI-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)c2nc(Nc3cc(C)[nH]n3)c3ccc(Cl)cc3n2)cc1
Aliases
BDBM50469186 (preferred) [7-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-methylphenyl)methanone (source_name) BDBM50469186 (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:BDBM50469186 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469186 Open - 10.1016/j.ejmech.2018.08.053 PMID: 30196060
PubChem CID145993303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)c2nc(Nc3cc(C)[nH]n3)c3ccc(Cl)cc3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057445/BDB057445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057445/BDB057445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057445/BDB057445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057445/BDB057445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057445/BDB057445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50469186 IC50 1300 nM Low DOI: 10.1016/j.ejmech.2018.08.053
PMID: 30196060 		1