< Back to small molecule database

BDBM45298

E3L002429
Internal ID: BDB002429
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002429/BDB002429.sdf
Basic Properties
Compound ID
E3L002429
Internal ID
BDB002429
Molecular formula
C23H19NO8
Molecular weight
437.404000
Exact mass
437.111067
XLogP
2.8664
TPSA
116.2600
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 13317.00000000 nM
1 activity record(s) imported
InChIKey
DOOUQJWJCXODNY-UHFFFAOYSA-N
SMILES
O=C(COC(=O)C1CC(=O)N(Cc2ccco2)C1)c1ccc(OC(=O)c2ccco2)cc1
Aliases
BDBM45298 (preferred) 1-Furan-2-ylmethyl-5-oxo-pyrrolidine-3-carboxylic acid 2-[4-(furan-2-carbonyloxy)-phenyl]-2-oxo-ethyl ester (source_name) BDBM45298 (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:BDBM45298 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45298 Open - 10.7270/Q21G0JQS
PubChem CID648230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COC(=O)C1CC(=O)N(Cc2ccco2)C1)c1ccc(OC(=O)c2ccco2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002429/BDB002429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002429/BDB002429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002429/BDB002429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002429/BDB002429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002429/BDB002429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45298 IC50 13317 nM Low DOI: 10.7270/Q21G0JQS 1