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1-(3-Nitrophenyl)-3-(3-oxo-1,2-dihydroinden-5-yl)urea

E3L060380
Internal ID: BDB060380
Activity data available Local docking-ready structure
Dock with Q9NRL2
Structure
/e3_file/ligand_db/generated/BDB060380/BDB060380.sdf
Basic Properties
Compound ID
E3L060380
Internal ID
BDB060380
Molecular formula
C16H13N3O4
Molecular weight
311.297000
Exact mass
311.090606
XLogP
3.3677
TPSA
101.3400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 22000.00000000 nM
1 activity record(s) imported
InChIKey
MANBAZVVWORDIN-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)C(=O)CC2
Aliases
BDBM50549623 (preferred) 1-(3-Nitrophenyl)-3-(3-oxo-1,2-dihydroinden-5-yl)urea (source_name) BDBM50549623 (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:BDBM50549623 medium
; target=Bromodomain adjacent to zinc finger domain protein 1A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549623 Open - 10.1016/j.bmcl.2020.127745 PMID: 33333161
PubChem CID162647395 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)C(=O)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060380/BDB060380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060380/BDB060380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060380/BDB060380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060380/BDB060380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060380/BDB060380.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:BDBM50549623 Kd 22000 nM Low DOI: 10.1016/j.bmcl.2020.127745
PMID: 33333161 		1