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BDBM83968

E3L003705
Internal ID: BDB003705
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003705/BDB003705.sdf
Basic Properties
Compound ID
E3L003705
Internal ID
BDB003705
Molecular formula
C24H23BrN2O6S
Molecular weight
547.427000
Exact mass
546.046020
XLogP
3.2933
TPSA
109.8500
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 19500.00000000 nM
2 activity record(s) imported
InChIKey
FORQBKKGQBHPBA-UHFFFAOYSA-N
SMILES
CCOC(=O)C1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1
Aliases
BDBM83968 (preferred) Ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate (source_name) BDBM83968 (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:BDBM83968 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83968 Open - 10.7270/Q2JS9NZB; 10.7270/Q2SB447H
PubChem CID3488168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003705/BDB003705.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003705/BDB003705.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003705/BDB003705.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003705/BDB003705.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003705/BDB003705.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83968 IC50 19500 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83968 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1