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1-Propionylisatin

E3L000596
Internal ID: BDB000596
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000596/BDB000596.sdf
Basic Properties
Compound ID
E3L000596
Internal ID
BDB000596
Molecular formula
C11H9NO3
Molecular weight
203.197000
Exact mass
203.058243
XLogP
1.1525
TPSA
54.4500
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
15 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
IHNYAHBLLCMRCD-UHFFFAOYSA-N
SMILES
CCC(=O)N1C(=O)C(=O)c2ccccc21
Aliases
BDBM22789 (preferred) 1-Propionylisatin (source_name) BDBM22789 (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:BDBM22789 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22789 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID589576 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N1C(=O)C(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000596/BDB000596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000596/BDB000596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000596/BDB000596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000596/BDB000596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000596/BDB000596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22789 Ki >100000 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1