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1-butyryl-1H-indole-2,3-dione

E3L000597
Internal ID: BDB000597
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000597/BDB000597.sdf
Basic Properties
Compound ID
E3L000597
Internal ID
BDB000597
Molecular formula
C12H11NO3
Molecular weight
217.224000
Exact mass
217.073893
XLogP
1.5426
TPSA
54.4500
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
Ki unknown 68200.00000000 nM
1 activity record(s) imported
InChIKey
LYWOFWNKZLWLPZ-UHFFFAOYSA-N
SMILES
CCCC(=O)N1C(=O)C(=O)c2ccccc21
Aliases
BDBM22790 (preferred) 1-butyryl-1H-indole-2,3-dione (source_name) BDBM22790 (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:BDBM22790 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22790 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID3794313 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(=O)N1C(=O)C(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000597/BDB000597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000597/BDB000597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000597/BDB000597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000597/BDB000597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000597/BDB000597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22790 Ki 68200 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1