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BDBM40391

E3L002058
Internal ID: BDB002058
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002058/BDB002058.sdf
Basic Properties
Compound ID
E3L002058
Internal ID
BDB002058
Molecular formula
C17H20FN3O4
Molecular weight
349.362000
Exact mass
349.143784
XLogP
1.6194
TPSA
71.4400
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NCNSSDSKVSYSAV-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1
Aliases
BDBM40391 (preferred) Ethyl 4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate (source_name) BDBM40391 (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:BDBM40391 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40391 Open - 10.7270/Q2BC3WZZ
PubChem CID5308699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002058/BDB002058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002058/BDB002058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002058/BDB002058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002058/BDB002058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002058/BDB002058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40391 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1