< Back to small molecule database

2,6-dichloro-N-(2-hydroxy-1,3-dioxoinden-2-yl)benzamide

E3L002883
Internal ID: BDB002883
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002883/BDB002883.sdf
Basic Properties
Compound ID
E3L002883
Internal ID
BDB002883
Molecular formula
C16H9Cl2NO4
Molecular weight
350.157000
Exact mass
348.990863
XLogP
2.4910
TPSA
83.4700
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 2700.00000000 nM
2 activity record(s) imported
InChIKey
AFVBNYYWHQHUGU-UHFFFAOYSA-N
SMILES
O=C(NC1(O)C(=O)c2ccccc2C1=O)c1c(Cl)cccc1Cl
Aliases
BDBM46593 (preferred) 2,6-dichloro-N-(2-hydroxy-1,3-dioxoinden-2-yl)benzamide (source_name) BDBM46593 (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:BDBM46593 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM46593 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2810445 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1(O)C(=O)c2ccccc2C1=O)c1c(Cl)cccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002883/BDB002883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002883/BDB002883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002883/BDB002883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002883/BDB002883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002883/BDB002883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM46593 IC50 2700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM46593 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1