< Back to small molecule database

BDBM41816

E3L002104
Internal ID: BDB002104
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002104/BDB002104.sdf
Basic Properties
Compound ID
E3L002104
Internal ID
BDB002104
Molecular formula
C22H18N2O3S2
Molecular weight
422.531000
Exact mass
422.075884
XLogP
4.7352
TPSA
75.6000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 411.00000000 nM
2 activity record(s) imported
InChIKey
LCGOLHKLWOZZSZ-UHFFFAOYSA-N
SMILES
Cc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1
Aliases
BDBM41816 (preferred) N-[3-(2,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide (source_name) BDBM41816 (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:BDBM41816 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM41816 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID992470 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002104/BDB002104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002104/BDB002104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002104/BDB002104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002104/BDB002104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002104/BDB002104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM41816 IC50 411 nM Moderate DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM41816 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1