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BDBM50053304

E3L045011
Internal ID: BDB045011
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045011/BDB045011.sdf
Basic Properties
Compound ID
E3L045011
Internal ID
BDB045011
Molecular formula
C23H23N5O3S2
Molecular weight
481.603000
Exact mass
481.124232
XLogP
3.7144
TPSA
121.1800
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
JBZRAEUHDPMQSF-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
Aliases
BDBM50053304 (preferred) 2-pyrrolidin-1-yl-N-[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]-2-thiophen-3-ylacetamide (source_name) BDBM50053304 (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:BDBM50053304 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50053304 Open - 10.1016/j.bmc.2014.06.027 PMID: 25043312
PubChem CID101902999 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045011/BDB045011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045011/BDB045011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045011/BDB045011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045011/BDB045011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045011/BDB045011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50053304 IC50 900 nM Moderate DOI: 10.1016/j.bmc.2014.06.027
PMID: 25043312 		1