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Acetylisatin

E3L000594
Internal ID: BDB000594
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000594/BDB000594.sdf
Basic Properties
Compound ID
E3L000594
Internal ID
BDB000594
Molecular formula
C10H7NO3
Molecular weight
189.170000
Exact mass
189.042593
XLogP
0.7624
TPSA
54.4500
HBA / HBD
3 / 0
Rotatable bonds
0
Heavy atoms / rings
14 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LPGDEHBASRKTDG-UHFFFAOYSA-N
SMILES
CC(=O)N1C(=O)C(=O)c2ccccc21
Aliases
BDBM22787 (preferred) Acetylisatin (source_name) BDBM22787 (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:BDBM22787 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22787 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID11321 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1C(=O)C(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000594/BDB000594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000594/BDB000594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000594/BDB000594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000594/BDB000594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000594/BDB000594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22787 Ki >100000 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1