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1-(3,4-dichlorobenzyl)-1H-indole-2,3-dione

E3L000603
Internal ID: BDB000603
Activity data available Local docking-ready structure
Dock with O14727 Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000603/BDB000603.sdf
Basic Properties
Compound ID
E3L000603
Internal ID
BDB000603
Molecular formula
C15H9Cl2NO2
Molecular weight
306.148000
Exact mass
305.001034
XLogP
3.7229
TPSA
37.3800
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 67.00000000 nM
2 activity record(s) imported
InChIKey
KGRJPLRFGLMQMV-UHFFFAOYSA-N
SMILES
O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21
Aliases
BDBM22796 (preferred) 1-(3,4-dichlorobenzyl)-1H-indole-2,3-dione (source_name) BDBM22796 (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:BDBM22796 medium
; target=Apoptotic protease-activating factor 1
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM22796 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22796 Open - 10.7270/Q2HM571Q; 10.1021/jm061471k PMID: 17378546
PubChem CID1901244 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)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000603/BDB000603.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000603/BDB000603.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000603/BDB000603.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000603/BDB000603.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000603/BDB000603.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM22796 IC50 34000 nM Low DOI: 10.7270/Q2HM571Q 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22796 Ki 67 nM High DOI: 10.1021/jm061471k
PMID: 17378546 		1