< Back to small molecule database

BDBM50198045

E3L048257
Internal ID: BDB048257
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048257/BDB048257.sdf
Basic Properties
Compound ID
E3L048257
Internal ID
BDB048257
Molecular formula
C25H24N4O2S
Molecular weight
444.560000
Exact mass
444.161997
XLogP
5.1137
TPSA
77.8200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
QXSPNZFXJSJVLX-OUGGDVFGSA-N
SMILES
CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(CO)cc4)c3)C(=O)N2C)cc1
Aliases
BDBM50198045 (preferred) BDBM50198045 (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:BDBM50198045 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198045 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(Nc4ccc(CO)cc4)c3)C(=O)N2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048257/BDB048257.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048257/BDB048257.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048257/BDB048257.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048257/BDB048257.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048257/BDB048257.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198045 IC50 130 nM Moderate DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1