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BDBM116412

E3L004626
Internal ID: BDB004626
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004626/BDB004626.sdf
Basic Properties
Compound ID
E3L004626
Internal ID
BDB004626
Molecular formula
C25H30N6O4
Molecular weight
478.553000
Exact mass
478.232853
XLogP
2.4937
TPSA
122.9100
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 920.00000000 nM
1 activity record(s) imported
InChIKey
XZXHVXOMNBJIAE-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCN(CCOc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)CC1
Aliases
BDBM116412 (preferred) Ethyl 4-[2-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenoxy]ethyl]piperazine-1-carboxylate (source_name) BDBM116412 (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:BDBM116412 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116412 Open - 10.7270/Q21G0JZX
PubChem CID66761898 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N1CCN(CCOc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004626/BDB004626.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004626/BDB004626.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004626/BDB004626.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004626/BDB004626.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004626/BDB004626.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116412 IC50 920 nM Moderate DOI: 10.7270/Q21G0JZX 1