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BDBM50469175

E3L057434
Internal ID: BDB057434
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057434/BDB057434.sdf
Basic Properties
Compound ID
E3L057434
Internal ID
BDB057434
Molecular formula
C26H28N6O2
Molecular weight
456.550000
Exact mass
456.227374
XLogP
4.8514
TPSA
96.0300
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
JYWBPBWVUMVNAE-UHFFFAOYSA-N
SMILES
CCOC(=O)C1CCN(c2ccc3c(Nc4cc(C)[nH]n4)nc(-c4ccccc4)nc3c2)CC1
Aliases
BDBM50469175 (preferred) ethyl 1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]piperidine-4-carboxylate (source_name) BDBM50469175 (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:BDBM50469175 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469175 Open - 10.1016/j.ejmech.2018.08.053 PMID: 30196060
PubChem CID145981787 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1CCN(c2ccc3c(Nc4cc(C)[nH]n4)nc(-c4ccccc4)nc3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057434/BDB057434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057434/BDB057434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057434/BDB057434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057434/BDB057434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057434/BDB057434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50469175 IC50 38 nM High DOI: 10.1016/j.ejmech.2018.08.053
PMID: 30196060 		1