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4-Chloroisatin

E3L000616
Internal ID: BDB000616
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000616/BDB000616.sdf
Basic Properties
Compound ID
E3L000616
Internal ID
BDB000616
Molecular formula
C8H4ClNO2
Molecular weight
181.578000
Exact mass
180.993056
XLogP
1.4748
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
Ki unknown 7770.00000000 nM
1 activity record(s) imported
InChIKey
HSYFISNDMZKGRS-UHFFFAOYSA-N
SMILES
O=C1Nc2cccc(Cl)c2C1=O
Aliases
BDBM22809 (preferred) 4-Chloroisatin (source_name) BDBM22809 (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:BDBM22809 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22809 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID96047 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cccc(Cl)c2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000616/BDB000616.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000616/BDB000616.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000616/BDB000616.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000616/BDB000616.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000616/BDB000616.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22809 Ki 7770 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1