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BDBM116521

E3L004733
Internal ID: BDB004733
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004733/BDB004733.sdf
Basic Properties
Compound ID
E3L004733
Internal ID
BDB004733
Molecular formula
C25H24ClN7O2
Molecular weight
489.967000
Exact mass
489.168001
XLogP
3.7442
TPSA
126.1300
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1.30000000 nM
1 activity record(s) imported
InChIKey
NERGHRXOVVUXNP-UHFFFAOYSA-N
SMILES
CN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(Cl)c2)c1
Aliases
BDBM116521 (preferred) 4-(1-{3-[(2-Chloro-pyridine-4-carbonyl)-amino]-phenyl}-2-dimethylamino-ethylamino)-quinazoline-8-carboxylic acid amide (source_name) BDBM116521 (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:BDBM116521 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116521 Open - 10.7270/Q21G0JZX
PubChem CID46869518 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)c1cccc(NC(=O)c2ccnc(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004733/BDB004733.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004733/BDB004733.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004733/BDB004733.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004733/BDB004733.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004733/BDB004733.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116521 IC50 1.3 nM Very high DOI: 10.7270/Q21G0JZX 1