< Back to small molecule database

BDBM48038

E3L002909
Internal ID: BDB002909
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002909/BDB002909.sdf
Basic Properties
Compound ID
E3L002909
Internal ID
BDB002909
Molecular formula
C24H18N2O5S
Molecular weight
446.484000
Exact mass
446.093643
XLogP
4.0635
TPSA
112.9000
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1590.00000000 nM
2 activity record(s) imported
InChIKey
QMMIFWYVGNVUCF-UHFFFAOYSA-N
SMILES
Cc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2C1=O
Aliases
BDBM48038 (preferred) 4-[[3-(2-Methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid (source_name) BDBM48038 (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:BDBM48038 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM48038 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1652894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002909/BDB002909.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002909/BDB002909.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002909/BDB002909.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002909/BDB002909.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002909/BDB002909.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48038 IC50 1590 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48038 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1