< Back to small molecule database

4,6-Dichloroisatin

E3L000637
Internal ID: BDB000637
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000637/BDB000637.sdf
Basic Properties
Compound ID
E3L000637
Internal ID
BDB000637
Molecular formula
C8H3Cl2NO2
Molecular weight
216.023000
Exact mass
214.954084
XLogP
2.1282
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
Ki unknown 620.00000000 nM
1 activity record(s) imported
InChIKey
CGCVHJCZBIYRQC-UHFFFAOYSA-N
SMILES
O=C1Nc2cc(Cl)cc(Cl)c2C1=O
Aliases
BDBM22830 (preferred) 4,6-Dichloroisatin (source_name) BDBM22830 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM22830 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22830 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID251908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cc(Cl)cc(Cl)c2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000637/BDB000637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000637/BDB000637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000637/BDB000637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000637/BDB000637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000637/BDB000637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22830 Ki 620 nM Moderate DOI: 10.1021/jm061471k
PMID: 17378546 		1