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N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline

E3L002773
Internal ID: BDB002773
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002773/BDB002773.sdf
Basic Properties
Compound ID
E3L002773
Internal ID
BDB002773
Molecular formula
C16H18N2O4
Molecular weight
302.330000
Exact mass
302.126657
XLogP
3.5325
TPSA
73.6300
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QITGCGNZEURVBM-UHFFFAOYSA-N
SMILES
COc1ccc(OC)c(CNc2ccc([N+](=O)[O-])cc2C)c1
Aliases
BDBM45643 (preferred) N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline (source_name) BDBM45643 (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:BDBM45643 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45643 Open - 10.7270/Q21G0JQS
PubChem CID2852237 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c(CNc2ccc([N+](=O)[O-])cc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002773/BDB002773.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002773/BDB002773.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002773/BDB002773.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002773/BDB002773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002773/BDB002773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45643 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1