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BDBM40386

E3L002053
Internal ID: BDB002053
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002053/BDB002053.sdf
Basic Properties
Compound ID
E3L002053
Internal ID
BDB002053
Molecular formula
C15H16N2O4
Molecular weight
288.303000
Exact mass
288.111007
XLogP
2.5111
TPSA
73.5900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
HGMMLVXDYWALMS-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1C(=O)NC(C)c1ccc2c(c1)OCO2
Aliases
BDBM40386 (preferred) N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,5-dimethyl-4-isoxazolecarboxamide (source_name) BDBM40386 (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:BDBM40386 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40386 Open - 10.7270/Q2BC3WZZ
PubChem CID2971164 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1C(=O)NC(C)c1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002053/BDB002053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002053/BDB002053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002053/BDB002053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002053/BDB002053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002053/BDB002053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40386 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1