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BDBM45549

E3L002679
Internal ID: BDB002679
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002679/BDB002679.sdf
Basic Properties
Compound ID
E3L002679
Internal ID
BDB002679
Molecular formula
C15H12N2O6
Molecular weight
316.269000
Exact mass
316.069536
XLogP
2.3829
TPSA
111.6800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VAZOCERXUAXWJG-VOTSOKGWSA-N
SMILES
O=C(COC(=O)/C=C/c1ccco1)Nc1cccc([N+](=O)[O-])c1
Aliases
BDBM45549 (preferred) [2-(3-nitroanilino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (source_name) BDBM45549 (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:BDBM45549 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45549 Open - 10.7270/Q21G0JQS
PubChem CID2347806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COC(=O)/C=C/c1ccco1)Nc1cccc([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002679/BDB002679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002679/BDB002679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002679/BDB002679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002679/BDB002679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002679/BDB002679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45549 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1