< Back to small molecule database

7-methoxy-2,3-dihydro-1H-indole-2,3-dione

E3L000631
Internal ID: BDB000631
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000631/BDB000631.sdf
Basic Properties
Compound ID
E3L000631
Internal ID
BDB000631
Molecular formula
C9H7NO3
Molecular weight
177.159000
Exact mass
177.042593
XLogP
0.8300
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
13 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
URXIUXOJSICGOD-UHFFFAOYSA-N
SMILES
COc1cccc2c1NC(=O)C2=O
Aliases
BDBM22824 (preferred) 7-methoxy-2,3-dihydro-1H-indole-2,3-dione (source_name) BDBM22824 (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:BDBM22824 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22824 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID4088910 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c1NC(=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000631/BDB000631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000631/BDB000631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000631/BDB000631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000631/BDB000631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000631/BDB000631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22824 Ki >100000 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1