< Back to small molecule database

BDBM45728

E3L002858
Internal ID: BDB002858
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002858/BDB002858.sdf
Basic Properties
Compound ID
E3L002858
Internal ID
BDB002858
Molecular formula
C10H7N5O3
Molecular weight
245.198000
Exact mass
245.054889
XLogP
0.2629
TPSA
105.2900
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DITGEVSMVKPCPJ-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(=O)[nH]c2ncnn12)c1ccco1
Aliases
BDBM45728 (preferred) N-(5-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)furan-2-carboxamide (source_name) BDBM45728 (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:BDBM45728 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45728 Open - 10.7270/Q21G0JQS
PubChem CID135465191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(=O)[nH]c2ncnn12)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002858/BDB002858.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002858/BDB002858.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002858/BDB002858.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002858/BDB002858.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002858/BDB002858.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45728 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1