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

E3L000648
Internal ID: BDB000648
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000648/BDB000648.sdf
Basic Properties
Compound ID
E3L000648
Internal ID
BDB000648
Molecular formula
C13H14N2O3
Molecular weight
246.266000
Exact mass
246.100442
XLogP
0.5056
TPSA
49.8500
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
Ki unknown 22500.00000000 nM
1 activity record(s) imported
InChIKey
ZRUIMDMDIRQCKV-UHFFFAOYSA-N
SMILES
O=C1C(=O)N(CN2CCOCC2)c2ccccc21
Aliases
BDBM22841 (preferred) 1-Morpholin-4-ylmethyl-1H-indole-2,3-dione (source_name) BDBM22841 (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:BDBM22841 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22841 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID262696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)N(CN2CCOCC2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000648/BDB000648.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000648/BDB000648.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000648/BDB000648.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000648/BDB000648.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000648/BDB000648.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22841 Ki 22500 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1