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5-bromo-N-(pyridin-4-ylmethyl)furan-2-carboxamide

E3L002570
Internal ID: BDB002570
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002570/BDB002570.sdf
Basic Properties
Compound ID
E3L002570
Internal ID
BDB002570
Molecular formula
C11H9BrN2O2
Molecular weight
281.109000
Exact mass
279.984740
XLogP
2.3671
TPSA
55.1300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
16 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JYLYOHZPIJWQHF-UHFFFAOYSA-N
SMILES
O=C(NCc1ccncc1)c1ccc(Br)o1
Aliases
BDBM45439 (preferred) 5-bromo-N-(pyridin-4-ylmethyl)furan-2-carboxamide (source_name) BDBM45439 (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:BDBM45439 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45439 Open - 10.7270/Q21G0JQS
PubChem CID871917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccncc1)c1ccc(Br)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002570/BDB002570.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002570/BDB002570.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002570/BDB002570.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002570/BDB002570.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002570/BDB002570.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45439 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1