< Back to small molecule database

1-[4-(Dimethylamino)phenyl]-3-(3-nitrophenyl)urea

E3L060385
Internal ID: BDB060385
Activity data available Local docking-ready structure
Dock with Q9NRL2
Structure
/e3_file/ligand_db/generated/BDB060385/BDB060385.sdf
Basic Properties
Compound ID
E3L060385
Internal ID
BDB060385
Molecular formula
C15H16N4O3
Molecular weight
300.318000
Exact mass
300.122240
XLogP
3.3048
TPSA
87.5100
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
Kd unknown 1760.00000000 nM
1 activity record(s) imported
InChIKey
PTGCNCYLWLBMRP-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
Aliases
BDBM50549628 (preferred) 1-[4-(Dimethylamino)phenyl]-3-(3-nitrophenyl)urea (source_name) BDBM50549628 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9NRL2 BAZ1A;ACF1;WCRF180;HSPC317
Bromodomain adjacent to zinc finger domain protein 1A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50549628 medium
; target=Bromodomain adjacent to zinc finger domain protein 1A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549628 Open - 10.1016/j.bmcl.2020.127745 PMID: 33333161
PubChem CID108894740 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060385/BDB060385.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060385/BDB060385.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060385/BDB060385.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060385/BDB060385.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060385/BDB060385.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Bromodomain adjacent to zinc finger domain protein 1A
Q9NRL2
E3 ligase component 		BindingDB:BDBM50549628 Kd 1760 nM Low DOI: 10.1016/j.bmcl.2020.127745
PMID: 33333161 		1