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BDBM50469176

E3L057435
Internal ID: BDB057435
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057435/BDB057435.sdf
Basic Properties
Compound ID
E3L057435
Internal ID
BDB057435
Molecular formula
C31H36N6O5
Molecular weight
572.666000
Exact mass
572.274718
XLogP
5.2112
TPSA
131.5600
HBA / HBD
10 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 217.00000000 nM
1 activity record(s) imported
InChIKey
IAJRJXXBBVLDQQ-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1C(=O)c1nc(Nc2cc(C)[nH]n2)c2ccc(N3CCC(C(=O)OC(C)(C)C)CC3)cc2n1
Aliases
BDBM50469176 (preferred) tert-butyl 1-[2-(2,6-dimethoxybenzoyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]piperidine-4-carboxylate (source_name) BDBM50469176 (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:BDBM50469176 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469176 Open - 10.1016/j.ejmech.2018.08.053 PMID: 30196060
PubChem CID145984157 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1C(=O)c1nc(Nc2cc(C)[nH]n2)c2ccc(N3CCC(C(=O)OC(C)(C)C)CC3)cc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057435/BDB057435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057435/BDB057435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057435/BDB057435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057435/BDB057435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057435/BDB057435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50469176 IC50 217 nM Moderate DOI: 10.1016/j.ejmech.2018.08.053
PMID: 30196060 		1