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5-bromo-N-(4-propan-2-ylphenyl)-2-furancarboxamide

E3L002581
Internal ID: BDB002581
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002581/BDB002581.sdf
Basic Properties
Compound ID
E3L002581
Internal ID
BDB002581
Molecular formula
C14H14BrNO2
Molecular weight
308.175000
Exact mass
307.020791
XLogP
4.4178
TPSA
42.2400
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
AUKGEVZMXPNOHI-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(NC(=O)c2ccc(Br)o2)cc1
Aliases
BDBM45450 (preferred) 5-bromo-N-(4-propan-2-ylphenyl)-2-furancarboxamide (source_name) BDBM45450 (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:BDBM45450 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45450 Open - 10.7270/Q21G0JQS
PubChem CID803330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(NC(=O)c2ccc(Br)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002581/BDB002581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002581/BDB002581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002581/BDB002581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002581/BDB002581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002581/BDB002581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45450 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1