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BDBM50096118

E3L045637
Internal ID: BDB045637
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045637/BDB045637.sdf
Basic Properties
Compound ID
E3L045637
Internal ID
BDB045637
Molecular formula
C26H29N7O2S2
Molecular weight
535.699000
Exact mass
535.182415
XLogP
4.5948
TPSA
103.3500
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
ZFPXSZDEOYAFBZ-UHFFFAOYSA-N
SMILES
CCN1CCN(c2cc(Nc3ncc(-c4ccc(NS(=O)(=O)c5ccccc5)cc4)s3)nc(C)n2)CC1
Aliases
BDBM50096118 (preferred) N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide (source_name) BDBM50096118 (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:BDBM50096118 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096118 Open - 10.1016/j.ejmech.2015.05.008 PMID: 26081023
PubChem CID122181802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(c2cc(Nc3ncc(-c4ccc(NS(=O)(=O)c5ccccc5)cc4)s3)nc(C)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045637/BDB045637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045637/BDB045637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045637/BDB045637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045637/BDB045637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045637/BDB045637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50096118 IC50 43 nM High DOI: 10.1016/j.ejmech.2015.05.008
PMID: 26081023 		1