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BDBM50198080

E3L048275
Internal ID: BDB048275
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048275/BDB048275.sdf
Basic Properties
Compound ID
E3L048275
Internal ID
BDB048275
Molecular formula
C21H20N4O4S
Molecular weight
424.482000
Exact mass
424.120526
XLogP
3.2910
TPSA
111.9600
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
LAYBLQJADRYSIW-NROCREKASA-N
SMILES
CCc1ccc(/N=C2\S/C(=C\c3ccnc(NC(=O)CC(=O)O)c3)C(=O)N2C)cc1
Aliases
BDBM50198080 (preferred) BDBM50198080 (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:BDBM50198080 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198080 Open - 10.1021/acs.jmedchem.6b00709 PMID: 27391133
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(/N=C2\S/C(=C\c3ccnc(NC(=O)CC(=O)O)c3)C(=O)N2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048275/BDB048275.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048275/BDB048275.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048275/BDB048275.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048275/BDB048275.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048275/BDB048275.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198080 IC50 6 nM Very high DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1