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o-Chloranil

E3L000583
Internal ID: BDB000583
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000583/BDB000583.sdf
Basic Properties
Compound ID
E3L000583
Internal ID
BDB000583
Molecular formula
C6Cl4O2
Molecular weight
245.876000
Exact mass
243.865240
XLogP
2.5166
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
12 / 1
Activity summary
Ki unknown 875.00000000 nM
1 activity record(s) imported
InChIKey
VRGCYEIGVVTZCC-UHFFFAOYSA-N
SMILES
O=C1C(=O)C(Cl)=C(Cl)C(Cl)=C1Cl
Aliases
BDBM22776 (preferred) o-Chloranil (source_name) BDBM22776 (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:BDBM22776 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22776 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID73252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)C(Cl)=C(Cl)C(Cl)=C1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000583/BDB000583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000583/BDB000583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000583/BDB000583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000583/BDB000583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000583/BDB000583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22776 Ki 875 nM Moderate DOI: 10.1021/jm049011j
PMID: 15828829 		1