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BDBM84008

E3L003745
Internal ID: BDB003745
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003745/BDB003745.sdf
Basic Properties
Compound ID
E3L003745
Internal ID
BDB003745
Molecular formula
C21H18N4O6S2
Molecular weight
486.531000
Exact mass
486.066776
XLogP
5.0996
TPSA
151.3300
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 8230.00000000 nM
2 activity record(s) imported
InChIKey
GJARRZUTRIUJQO-UHFFFAOYSA-N
SMILES
CSc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1
Aliases
BDBM84008 (preferred) 2-[[4-[2-[(4-Methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitro-phenyl]sulfonylamino]benzoic acid (source_name) BDBM84008 (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:BDBM84008 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM84008 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID91898872 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003745/BDB003745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003745/BDB003745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003745/BDB003745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003745/BDB003745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003745/BDB003745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84008 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84008 EC50 8230 nM Low DOI: 10.7270/Q29C6VXX 1