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BDBM50146946

E3L046684
Internal ID: BDB046684
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB046684/BDB046684.sdf
Basic Properties
Compound ID
E3L046684
Internal ID
BDB046684
Molecular formula
C16H9BrClNO4
Molecular weight
394.608000
Exact mass
392.940348
XLogP
4.1668
TPSA
79.5400
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 41000.00000000 nM
1 activity record(s) imported
InChIKey
SSDSUWDVAFGJRG-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(O)cc1)c1cc2cc(Cl)cc(Br)c2oc1=O
Aliases
BDBM50146946 (preferred) 8-bromo-6-chloro-N-(4-hydroxyphenyl)-2-oxochromene-3-carboxamide (source_name) BDBM50146946 (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:BDBM50146946 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50146946 Open - 10.1016/j.ejmech.2016.01.023 PMID: 26827162
PubChem CID127038554 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(O)cc1)c1cc2cc(Cl)cc(Br)c2oc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046684/BDB046684.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046684/BDB046684.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046684/BDB046684.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046684/BDB046684.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046684/BDB046684.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50146946 IC50 41000 nM Low DOI: 10.1016/j.ejmech.2016.01.023
PMID: 26827162 		1