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BDBM23549

E3L000686
Internal ID: BDB000686
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000686/BDB000686.sdf
Basic Properties
Compound ID
E3L000686
Internal ID
BDB000686
Molecular formula
C17H12BrNO4
Molecular weight
374.190000
Exact mass
372.994970
XLogP
3.8164
TPSA
68.5400
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LIBPMSGKTCOWCM-UHFFFAOYSA-N
SMILES
COc1cc(Br)cc2cc(C(=O)Nc3ccccc3)c(=O)oc12
Aliases
BDBM23549 (preferred) 6-bromo-8-methoxy-2-oxo-N-phenyl-2H-chromene-3-carboxamide (source_name) BDBM23549 (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:BDBM23549 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23549 Open - 10.1021/jm8002697 PMID: 18459730
PubChem CID24860441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Br)cc2cc(C(=O)Nc3ccccc3)c(=O)oc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000686/BDB000686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000686/BDB000686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000686/BDB000686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000686/BDB000686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000686/BDB000686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM23549 IC50 >50000 nM Low DOI: 10.1021/jm8002697
PMID: 18459730 		1