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7-Fluoroisatin

E3L000629
Internal ID: BDB000629
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000629/BDB000629.sdf
Basic Properties
Compound ID
E3L000629
Internal ID
BDB000629
Molecular formula
C8H4FNO2
Molecular weight
165.123000
Exact mass
165.022607
XLogP
0.9605
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
HGBGVEOXPHGSOS-UHFFFAOYSA-N
SMILES
O=C1Nc2c(F)cccc2C1=O
Aliases
BDBM22822 (preferred) 7-Fluoroisatin (source_name) BDBM22822 (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:BDBM22822 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22822 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID586418 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2c(F)cccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000629/BDB000629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000629/BDB000629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000629/BDB000629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000629/BDB000629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000629/BDB000629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22822 Ki >100000 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1