< Back to small molecule database

5-Iodoisatin

E3L000622
Internal ID: BDB000622
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000622/BDB000622.sdf
Basic Properties
Compound ID
E3L000622
Internal ID
BDB000622
Molecular formula
C8H4INO2
Molecular weight
273.029000
Exact mass
272.928676
XLogP
1.4260
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
Ki unknown 22800.00000000 nM
1 activity record(s) imported
InChIKey
OEUGDMOJQQLVAZ-UHFFFAOYSA-N
SMILES
O=C1Nc2ccc(I)cc2C1=O
Aliases
BDBM22815 (preferred) 5-Iodoisatin (source_name) BDBM22815 (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:BDBM22815 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22815 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID88695 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccc(I)cc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000622/BDB000622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000622/BDB000622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000622/BDB000622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000622/BDB000622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000622/BDB000622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22815 Ki 22800 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1