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Baz1A-IN-1

E3L060390
Internal ID: BDB060390
Activity data available Local docking-ready structure
Dock with Q9NRL2
Structure
/e3_file/ligand_db/generated/BDB060390/BDB060390.sdf
Basic Properties
Compound ID
E3L060390
Internal ID
BDB060390
Molecular formula
C16H12N4O3S
Molecular weight
340.364000
Exact mass
340.063011
XLogP
4.3623
TPSA
97.1600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 520.00000000 nM
1 activity record(s) imported
InChIKey
UJRJAZDAWUSWRK-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc([N+](=O)[O-])c1)Nc1nc(-c2ccccc2)cs1
Aliases
BDBM50549633 (preferred) Baz1A-IN-1 (source_name) BDBM50549633 (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:BDBM50549633 medium
; target=Bromodomain adjacent to zinc finger domain protein 1A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549633 Open - 10.1016/j.bmcl.2020.127745 PMID: 33333161
PubChem CID19257149 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)Nc1nc(-c2ccccc2)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060390/BDB060390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060390/BDB060390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060390/BDB060390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060390/BDB060390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060390/BDB060390.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:BDBM50549633 Kd 520 nM Moderate DOI: 10.1016/j.bmcl.2020.127745
PMID: 33333161 		1