< Back to small molecule database

6-chloro-7-methyl-2,3-dihydro-1H-indole-2,3-dione

E3L000644
Internal ID: BDB000644
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000644/BDB000644.sdf
Basic Properties
Compound ID
E3L000644
Internal ID
BDB000644
Molecular formula
C9H6ClNO2
Molecular weight
195.605000
Exact mass
195.008706
XLogP
1.7832
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
Ki unknown 53500.00000000 nM
1 activity record(s) imported
InChIKey
SFWRUGVSPIELCW-UHFFFAOYSA-N
SMILES
Cc1c(Cl)ccc2c1NC(=O)C2=O
Aliases
BDBM22837 (preferred) 6-chloro-7-methyl-2,3-dihydro-1H-indole-2,3-dione (source_name) BDBM22837 (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:BDBM22837 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22837 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID4513067 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Cl)ccc2c1NC(=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000644/BDB000644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000644/BDB000644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000644/BDB000644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000644/BDB000644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000644/BDB000644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22837 Ki 53500 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1