< Back to small molecule database

BDBM71433

E3L003402
Internal ID: BDB003402
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003402/BDB003402.sdf
Basic Properties
Compound ID
E3L003402
Internal ID
BDB003402
Molecular formula
C24H20N2O5S2
Molecular weight
480.567000
Exact mass
480.081364
XLogP
3.5401
TPSA
109.7400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 12000.00000000 nM
2 activity record(s) imported
InChIKey
BMOQFLLXUWAROU-NJNXFGOHSA-N
SMILES
Cc1ccc(C)c(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c1
Aliases
BDBM71433 (preferred) (NE)-N-[3-(benzenesulfonamido)-4-oxo-1-naphthalenylidene]-2,5-dimethylbenzenesulfonamide (source_name) BDBM71433 (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:BDBM71433 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71433 Open - 10.7270/Q2JS9NZB; 10.7270/Q2SB447H
PubChem CID24789788 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C)c(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003402/BDB003402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003402/BDB003402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003402/BDB003402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003402/BDB003402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003402/BDB003402.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71433 IC50 12000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71433 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1