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BDBM50206415

E3L048472
Internal ID: BDB048472
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048472/BDB048472.sdf
Basic Properties
Compound ID
E3L048472
Internal ID
BDB048472
Molecular formula
C23H21N5O4S
Molecular weight
463.519000
Exact mass
463.131425
XLogP
3.2347
TPSA
147.0400
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 66.00000000 nM
1 activity record(s) imported
InChIKey
JOQPAKTWBKIHRT-UHFFFAOYSA-N
SMILES
NC(=O)CCC(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1
Aliases
BDBM50206415 (preferred) N'-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]phenyl]butanediamide (source_name) BDBM50206415 (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:BDBM50206415 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50206415 Open - 10.1016/j.ejmech.2016.08.026 PMID: 27573544
PubChem CID134140540 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)CCC(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048472/BDB048472.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048472/BDB048472.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048472/BDB048472.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048472/BDB048472.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048472/BDB048472.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50206415 IC50 66 nM High DOI: 10.1016/j.ejmech.2016.08.026
PMID: 27573544 		1