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BDBM23568

E3L000698
Internal ID: BDB000698
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000698/BDB000698.sdf
Basic Properties
Compound ID
E3L000698
Internal ID
BDB000698
Molecular formula
C18H13BrClNO3
Molecular weight
406.663000
Exact mass
404.976733
XLogP
5.0780
TPSA
59.3100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 32000.00000000 nM
1 activity record(s) imported
InChIKey
NIYAHNDDVVFHBG-UHFFFAOYSA-N
SMILES
Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)cc(Br)c3oc2=O)c1
Aliases
BDBM23568 (preferred) 8-bromo-6-chloro-N-(3,5-dimethylphenyl)-2-oxo-2H-chromene-3-carboxamide (source_name) BDBM23568 (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:BDBM23568 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23568 Open - 10.1021/jm8002697 PMID: 18459730
PubChem CID24860451 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)cc(Br)c3oc2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000698/BDB000698.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000698/BDB000698.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000698/BDB000698.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000698/BDB000698.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000698/BDB000698.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM23568 IC50 32000 nM Low DOI: 10.1021/jm8002697
PMID: 18459730 		1