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BDBM116519

E3L004731
Internal ID: BDB004731
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004731/BDB004731.sdf
Basic Properties
Compound ID
E3L004731
Internal ID
BDB004731
Molecular formula
C19H19Cl2N5O
Molecular weight
404.301000
Exact mass
403.096666
XLogP
3.7503
TPSA
84.1400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
AGDQZNITYJKXQO-UHFFFAOYSA-N
SMILES
CN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1ccc(Cl)c(Cl)c1
Aliases
BDBM116519 (preferred) 4-[[1-(3,4-Dichlorophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116519 (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:BDBM116519 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116519 Open - 10.7270/Q21G0JZX
PubChem CID46869516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1ccc(Cl)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004731/BDB004731.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004731/BDB004731.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004731/BDB004731.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004731/BDB004731.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004731/BDB004731.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116519 IC50 140 nM Moderate DOI: 10.7270/Q21G0JZX 1