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BDBM375418

E3L016727
Internal ID: BDB016727
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016727/BDB016727.sdf
Basic Properties
Compound ID
E3L016727
Internal ID
BDB016727
Molecular formula
C23H18N4O3S
Molecular weight
430.489000
Exact mass
430.109961
XLogP
3.2547
TPSA
117.9400
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
RWNOZXNOVKBPNV-MBSDFSHPSA-N
SMILES
NS(=O)(=O)c1cccc(-c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)c1
Aliases
BDBM375418 (preferred) 3-(6-((1R*,2S*)-2'-oxospiro[cyclopropane-1,3'-indoline]-2-yl)-1H-indazol-3-yl)benzenesulfonamide (source_name) BDBM375418 (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:BDBM375418 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375418 Open - 10.7270/Q2K939WH
PubChem CID67448479 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1cccc(-c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016727/BDB016727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016727/BDB016727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016727/BDB016727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016727/BDB016727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016727/BDB016727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375418 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1