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BDBM79227

E3L003504
Internal ID: BDB003504
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003504/BDB003504.sdf
Basic Properties
Compound ID
E3L003504
Internal ID
BDB003504
Molecular formula
C27H31N3O5S
Molecular weight
509.628000
Exact mass
509.198442
XLogP
3.0105
TPSA
88.1800
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
KWQSUGMGNQXAJP-UHFFFAOYSA-N
SMILES
COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
Aliases
BDBM79227 (preferred) 3-(4-benzylpiperazino)sulfonyl-N-[2-(2-methoxyphenoxy)ethyl]benzamide (source_name) BDBM79227 (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:BDBM79227 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79227 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID25161728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003504/BDB003504.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003504/BDB003504.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003504/BDB003504.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003504/BDB003504.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003504/BDB003504.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79227 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79227 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1