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BDBM50549631

E3L060388
Internal ID: BDB060388
Activity data available Local docking-ready structure
Dock with Q9NRL2
Structure
/e3_file/ligand_db/generated/BDB060388/BDB060388.sdf
Basic Properties
Compound ID
E3L060388
Internal ID
BDB060388
Molecular formula
C19H13N3O5
Molecular weight
363.329000
Exact mass
363.085521
XLogP
4.5567
TPSA
111.4100
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
Kd unknown 26630.00000000 nM
1 activity record(s) imported
InChIKey
MUCSRRIVBUVMNE-UHFFFAOYSA-N
SMILES
Cc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3)oc2c1
Aliases
BDBM50549631 (preferred) N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide (source_name) BDBM50549631 (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:BDBM50549631 medium
; target=Bromodomain adjacent to zinc finger domain protein 1A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549631 Open - 10.1016/j.bmcl.2020.127745 PMID: 33333161
PubChem CID1104224 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060388/BDB060388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060388/BDB060388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060388/BDB060388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060388/BDB060388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060388/BDB060388.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:BDBM50549631 Kd 26630 nM Low DOI: 10.1016/j.bmcl.2020.127745
PMID: 33333161 		1