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BDBM41826

E3L002105
Internal ID: BDB002105
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002105/BDB002105.sdf
Basic Properties
Compound ID
E3L002105
Internal ID
BDB002105
Molecular formula
C22H16N2O5S2
Molecular weight
452.513000
Exact mass
452.050064
XLogP
3.9050
TPSA
101.9000
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1820.00000000 nM
2 activity record(s) imported
InChIKey
SQTXZQUPJDPRBX-UHFFFAOYSA-N
SMILES
COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O
Aliases
BDBM41826 (preferred) Methyl 2-[(1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl)amino]benzoate (source_name) BDBM41826 (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:BDBM41826 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM41826 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4559794 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002105/BDB002105.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002105/BDB002105.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002105/BDB002105.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002105/BDB002105.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002105/BDB002105.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM41826 IC50 1820 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM41826 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1