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1-Dodecylindoline-2,3-dione

E3L000649
Internal ID: BDB000649
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000649/BDB000649.sdf
Basic Properties
Compound ID
E3L000649
Internal ID
BDB000649
Molecular formula
C20H29NO2
Molecular weight
315.457000
Exact mass
315.219829
XLogP
5.1368
TPSA
37.3800
HBA / HBD
2 / 0
Rotatable bonds
11
Heavy atoms / rings
23 / 2
Activity summary
Ki unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
GQEQKTGRIPEAKW-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21
Aliases
BDBM22842 (preferred) 1-Dodecylindoline-2,3-dione (source_name) BDBM22842 (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:BDBM22842 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22842 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID1897797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000649/BDB000649.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000649/BDB000649.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000649/BDB000649.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000649/BDB000649.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000649/BDB000649.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22842 Ki 8 nM Very high DOI: 10.1021/jm061471k
PMID: 17378546 		1