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6-Chloro-1-(3,4-dichlorobenzyl)isatin

E3L003991
Internal ID: BDB003991
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003991/BDB003991.sdf
Basic Properties
Compound ID
E3L003991
Internal ID
BDB003991
Molecular formula
C15H8Cl3NO2
Molecular weight
340.593000
Exact mass
338.962062
XLogP
4.3763
TPSA
37.3800
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 53100.00000000 nM
1 activity record(s) imported
InChIKey
MOYGLYKQDFJZQO-UHFFFAOYSA-N
SMILES
O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cc(Cl)ccc21
Aliases
BDBM89227 (preferred) 6-Chloro-1-(3,4-dichlorobenzyl)isatin (source_name) BDBM89227 (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:BDBM89227 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM89227 Open - 10.7270/Q2HM571Q
PubChem CID53389327 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cc(Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003991/BDB003991.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003991/BDB003991.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003991/BDB003991.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003991/BDB003991.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003991/BDB003991.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM89227 IC50 53100 nM Low DOI: 10.7270/Q2HM571Q 1