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BDBM83964

E3L003701
Internal ID: BDB003701
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003701/BDB003701.sdf
Basic Properties
Compound ID
E3L003701
Internal ID
BDB003701
Molecular formula
C22H20BrN3O5S
Molecular weight
518.389000
Exact mass
517.030704
XLogP
2.2155
TPSA
126.6400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 16900.00000000 nM
2 activity record(s) imported
InChIKey
NCBMMENYJHPYPJ-UHFFFAOYSA-N
SMILES
NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
Aliases
BDBM83964 (preferred) 1-[3-[(4-Bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide (source_name) BDBM83964 (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:BDBM83964 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83964 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3816676 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003701/BDB003701.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003701/BDB003701.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003701/BDB003701.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003701/BDB003701.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003701/BDB003701.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83964 IC50 16900 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83964 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1