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BDBM40360

E3L002027
Internal ID: BDB002027
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002027/BDB002027.sdf
Basic Properties
Compound ID
E3L002027
Internal ID
BDB002027
Molecular formula
C15H14N2O3
Molecular weight
270.288000
Exact mass
270.100442
XLogP
2.8292
TPSA
57.2600
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ORXWSLDGQVRACV-UHFFFAOYSA-N
SMILES
COc1ccc2oc(C)c(C(=O)Cn3ccnc3)c2c1
Aliases
BDBM40360 (preferred) Ethanone, 2-(1H-imidazol-1-yl)-1-(5-methoxy-2-methyl-3-benzofuranyl)- (source_name) BDBM40360 (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:BDBM40360 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40360 Open - 10.7270/Q2BC3WZZ
PubChem CID3076954 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2oc(C)c(C(=O)Cn3ccnc3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002027/BDB002027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002027/BDB002027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002027/BDB002027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002027/BDB002027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002027/BDB002027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40360 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1