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N-[3-(diethylamino)propyl]-4-methoxy-3-nitrobenzamide

E3L050584
Internal ID: BDB050584
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB050584/BDB050584.sdf
Basic Properties
Compound ID
E3L050584
Internal ID
BDB050584
Molecular formula
C15H23N3O4
Molecular weight
309.366000
Exact mass
309.168856
XLogP
2.0651
TPSA
84.7100
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
22 / 1
Activity summary
IC50 unknown 42000.00000000 nM
1 activity record(s) imported
InChIKey
CGELBKRUWLJWAL-UHFFFAOYSA-N
SMILES
CCN(CC)CCCNC(=O)c1ccc(OC)c([N+](=O)[O-])c1
Aliases
BDBM50271659 (preferred) N-[3-(diethylamino)propyl]-4-methoxy-3-nitrobenzamide (source_name) BDBM50271659 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BQA1 WDR77;MEP50;WD45;HKMT1069;Nbla10071
Methylosome protein WDR77		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50271659 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271659 Open - 10.1016/j.bmcl.2018.03.087 PMID: 29628326
PubChem CID2255324 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCCNC(=O)c1ccc(OC)c([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050584/BDB050584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050584/BDB050584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050584/BDB050584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050584/BDB050584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050584/BDB050584.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50271659 IC50 42000 nM Low DOI: 10.1016/j.bmcl.2018.03.087
PMID: 29628326 		1