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BDBM79278

E3L003512
Internal ID: BDB003512
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003512/BDB003512.sdf
Basic Properties
Compound ID
E3L003512
Internal ID
BDB003512
Molecular formula
C23H26N4O6S
Molecular weight
486.550000
Exact mass
486.157306
XLogP
2.6075
TPSA
133.9100
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 23200.00000000 nM
2 activity record(s) imported
InChIKey
KKWMKNOWBWQMAL-UHFFFAOYSA-N
SMILES
COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)c2)cc1
Aliases
BDBM79278 (preferred) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]acetamide (source_name) BDBM79278 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM79278 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79278 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID16319329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003512/BDB003512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003512/BDB003512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003512/BDB003512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003512/BDB003512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003512/BDB003512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79278 IC50 23200 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79278 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1