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1-Thiomorpholin-4-ylmethyl-1H-indole-2,3-dione

E3L000646
Internal ID: BDB000646
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000646/BDB000646.sdf
Basic Properties
Compound ID
E3L000646
Internal ID
BDB000646
Molecular formula
C13H14N2O2S
Molecular weight
262.334000
Exact mass
262.077599
XLogP
1.2222
TPSA
40.6200
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
Ki unknown 22200.00000000 nM
1 activity record(s) imported
InChIKey
VUDXQUPHRIDGMU-UHFFFAOYSA-N
SMILES
O=C1C(=O)N(CN2CCSCC2)c2ccccc21
Aliases
BDBM22839 (preferred) 1-Thiomorpholin-4-ylmethyl-1H-indole-2,3-dione (source_name) BDBM22839 (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:BDBM22839 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22839 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID3531512 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)N(CN2CCSCC2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000646/BDB000646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000646/BDB000646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000646/BDB000646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000646/BDB000646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000646/BDB000646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22839 Ki 22200 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1