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BDBM83909

E3L003647
Internal ID: BDB003647
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003647/BDB003647.sdf
Basic Properties
Compound ID
E3L003647
Internal ID
BDB003647
Molecular formula
C21H19ClN2O4S
Molecular weight
430.913000
Exact mass
430.075406
XLogP
3.3950
TPSA
83.5500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 30500.00000000 nM
2 activity record(s) imported
InChIKey
FAMXMLGWWRDVLL-UHFFFAOYSA-N
SMILES
O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C(N2CCCCC2)C(=O)c2ccccc21
Aliases
BDBM83909 (preferred) 4-chloro-N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)benzenesulfonamide (source_name) BDBM83909 (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:BDBM83909 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83909 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3422200 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C(N2CCCCC2)C(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003647/BDB003647.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003647/BDB003647.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003647/BDB003647.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003647/BDB003647.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003647/BDB003647.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83909 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83909 IC50 30500 nM Low DOI: 10.7270/Q2JS9NZB 1