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BDBM22856

E3L000663
Internal ID: BDB000663
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000663/BDB000663.sdf
Basic Properties
Compound ID
E3L000663
Internal ID
BDB000663
Molecular formula
C12H9NO3
Molecular weight
215.208000
Exact mass
215.058243
XLogP
0.7312
TPSA
54.4500
HBA / HBD
3 / 0
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LOGJHKARPDLIGK-UHFFFAOYSA-N
SMILES
O=C1C(=O)c2cccc3c2N(CCC3)C1=O
Aliases
BDBM22856 (preferred) 1-Azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-2,3,4-trione (source_name) BDBM22856 (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:BDBM22856 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22856 Open - 10.1021/jm0706867 PMID: 17941623
PubChem CID2784639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)c2cccc3c2N(CCC3)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000663/BDB000663.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000663/BDB000663.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000663/BDB000663.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000663/BDB000663.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000663/BDB000663.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22856 Ki >100000 nM Low DOI: 10.1021/jm0706867
PMID: 17941623 		1