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BDBM59453

E3L003152
Internal ID: BDB003152
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003152/BDB003152.sdf
Basic Properties
Compound ID
E3L003152
Internal ID
BDB003152
Molecular formula
C24H19FN2O4S
Molecular weight
450.491000
Exact mass
450.104956
XLogP
3.9205
TPSA
85.2400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
PHHDSKOKBTXUMA-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(F)cc3c2=O)cc1
Aliases
BDBM59453 (preferred) 2-[6-fluoro-3-[(4-methylphenyl)sulfonyl]-4-oxoquinolin-1(4H)-yl]-N-phenylacetamide (source_name) BDBM59453 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM59453 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59453 Open - 10.7270/Q2HD7T4S
PubChem CID15944712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(F)cc3c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003152/BDB003152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003152/BDB003152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003152/BDB003152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003152/BDB003152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003152/BDB003152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59453 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1