< Back to small molecule database

1-Methylisatin

E3L000098
Internal ID: BDB000098
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000098/BDB000098.sdf
Basic Properties
Compound ID
E3L000098
Internal ID
BDB000098
Molecular formula
C9H7NO2
Molecular weight
161.160000
Exact mass
161.047678
XLogP
0.8457
TPSA
37.3800
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
Ki unknown 38200.00000000 nM
1 activity record(s) imported
InChIKey
VCYBVWFTGAZHGH-UHFFFAOYSA-N
SMILES
CN1C(=O)C(=O)c2ccccc21
Aliases
BDBM10304 (preferred) 1-Methylisatin (source_name) BDBM10304 (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:BDBM10304 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM10304 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID16358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)C(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000098/BDB000098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000098/BDB000098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000098/BDB000098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000098/BDB000098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000098/BDB000098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM10304 Ki 38200 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1