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BDBM45708

E3L002838
Internal ID: BDB002838
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002838/BDB002838.sdf
Basic Properties
Compound ID
E3L002838
Internal ID
BDB002838
Molecular formula
C14H19N5O4
Molecular weight
321.337000
Exact mass
321.143704
XLogP
1.7552
TPSA
115.3500
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YABNBMMQOMXIHB-UHFFFAOYSA-N
SMILES
Cc1nonc1OC(C)CNCCNc1ccc([N+](=O)[O-])cc1
Aliases
BDBM45708 (preferred) N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl}-N'-(4-nitrophenyl)ethane-1,2-diamine (source_name) BDBM45708 (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:BDBM45708 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45708 Open - 10.7270/Q21G0JQS
PubChem CID3836039 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nonc1OC(C)CNCCNc1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002838/BDB002838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002838/BDB002838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002838/BDB002838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002838/BDB002838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002838/BDB002838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45708 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1