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

E3L000650
Internal ID: BDB000650
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000650/BDB000650.sdf
Basic Properties
Compound ID
E3L000650
Internal ID
BDB000650
Molecular formula
C24H37NO2
Molecular weight
371.565000
Exact mass
371.282429
XLogP
6.6972
TPSA
37.3800
HBA / HBD
2 / 0
Rotatable bonds
15
Heavy atoms / rings
27 / 2
Activity summary
Ki unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
JLUGWHXZCKLPBY-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21
Aliases
BDBM22843 (preferred) 1-hexadecyl-1H-indole-2,3-dione (source_name) BDBM22843 (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:BDBM22843 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22843 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID3772674 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000650/BDB000650.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000650/BDB000650.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000650/BDB000650.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000650/BDB000650.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000650/BDB000650.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22843 Ki 11 nM High DOI: 10.1021/jm061471k
PMID: 17378546 		1