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BDBM116377

E3L004592
Internal ID: BDB004592
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004592/BDB004592.sdf
Basic Properties
Compound ID
E3L004592
Internal ID
BDB004592
Molecular formula
C18H18N4O2
Molecular weight
322.368000
Exact mass
322.142976
XLogP
2.5283
TPSA
90.1300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 2500.00000000 nM
1 activity record(s) imported
InChIKey
ZJXWWGHDOHRWOE-OAHLLOKOSA-N
SMILES
COC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1
Aliases
BDBM116377 (preferred) 4-[[(1S)-2-methoxy-1-phenylethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116377 (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:BDBM116377 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116377 Open - 10.7270/Q21G0JZX
PubChem CID66763057 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004592/BDB004592.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004592/BDB004592.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004592/BDB004592.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004592/BDB004592.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004592/BDB004592.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116377 IC50 2500 nM Low DOI: 10.7270/Q21G0JZX 1