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BDBM40361

E3L002028
Internal ID: BDB002028
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002028/BDB002028.sdf
Basic Properties
Compound ID
E3L002028
Internal ID
BDB002028
Molecular formula
C15H16BrN7O3
Molecular weight
422.243000
Exact mass
421.049799
XLogP
2.0922
TPSA
133.9800
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
UJHIADNNLJNJLM-UHFFFAOYSA-N
SMILES
CCOC(=O)c1nnn(-c2nonc2N)c1CNc1ccc(C)c(Br)c1
Aliases
BDBM40361 (preferred) ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(3-bromo-4-methylphenyl)amino]methyl}-1H-1,2,3-triazole-4-carboxylate (source_name) BDBM40361 (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:BDBM40361 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40361 Open - 10.7270/Q2BC3WZZ
PubChem CID1044872 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1nnn(-c2nonc2N)c1CNc1ccc(C)c(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002028/BDB002028.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002028/BDB002028.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002028/BDB002028.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002028/BDB002028.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002028/BDB002028.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40361 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1