< Back to small molecule database

BDBM50198081

E3L048276
Internal ID: BDB048276
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048276/BDB048276.sdf
Basic Properties
Compound ID
E3L048276
Internal ID
BDB048276
Molecular formula
C22H22N4O4S
Molecular weight
438.509000
Exact mass
438.136176
XLogP
3.6811
TPSA
111.9600
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
AIYAAHSLCORTFA-QFLUIHSUSA-N
SMILES
CCc1ccc(/N=C2\S/C(=C\c3ccnc(NC(=O)CCC(=O)O)c3)C(=O)N2C)cc1
Aliases
BDBM50198081 (preferred) BDBM50198081 (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:BDBM50198081 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198081 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)CCC(=O)O)c3)C(=O)N2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048276/BDB048276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048276/BDB048276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048276/BDB048276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048276/BDB048276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048276/BDB048276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198081 IC50 4 nM Very high DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1