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BDBM116349

E3L004565
Internal ID: BDB004565
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004565/BDB004565.sdf
Basic Properties
Compound ID
E3L004565
Internal ID
BDB004565
Molecular formula
C17H16N4O3S
Molecular weight
356.407000
Exact mass
356.094311
XLogP
1.7443
TPSA
115.0400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 580.00000000 nM
1 activity record(s) imported
InChIKey
VCQOVNIEIZUWRP-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ccc(CNc2ncnc3c(C(N)=O)cccc23)cc1
Aliases
BDBM116349 (preferred) 4-[(4-Methylsulfonylphenyl)methylamino]quinazoline-8-carboxamide (source_name) BDBM116349 (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:BDBM116349 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116349 Open - 10.7270/Q21G0JZX
PubChem CID66762521 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(CNc2ncnc3c(C(N)=O)cccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004565/BDB004565.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004565/BDB004565.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004565/BDB004565.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004565/BDB004565.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004565/BDB004565.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116349 IC50 580 nM Moderate DOI: 10.7270/Q21G0JZX 1