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1-(3-Nitrophenyl)-3-quinoxalin-6-ylurea

E3L060381
Internal ID: BDB060381
Activity data available Local docking-ready structure
Dock with Q9NRL2
Structure
/e3_file/ligand_db/generated/BDB060381/BDB060381.sdf
Basic Properties
Compound ID
E3L060381
Internal ID
BDB060381
Molecular formula
C15H11N5O3
Molecular weight
309.285000
Exact mass
309.086189
XLogP
3.1820
TPSA
110.0500
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 3090.00000000 nM
1 activity record(s) imported
InChIKey
PKYQADGQLRLNPX-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2nccnc2c1
Aliases
BDBM50549624 (preferred) 1-(3-Nitrophenyl)-3-quinoxalin-6-ylurea (source_name) BDBM50549624 (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:BDBM50549624 medium
; target=Bromodomain adjacent to zinc finger domain protein 1A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549624 Open - 10.1016/j.bmcl.2020.127745 PMID: 33333161
PubChem CID4426817 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)Nc1ccc2nccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060381/BDB060381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060381/BDB060381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060381/BDB060381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060381/BDB060381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060381/BDB060381.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:BDBM50549624 Kd 3090 nM Low DOI: 10.1016/j.bmcl.2020.127745
PMID: 33333161 		1