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BDBM50549632

E3L060389
Internal ID: BDB060389
Activity data available Local docking-ready structure
Dock with Q9NRL2
Structure
/e3_file/ligand_db/generated/BDB060389/BDB060389.sdf
Basic Properties
Compound ID
E3L060389
Internal ID
BDB060389
Molecular formula
C21H20N4O2
Molecular weight
360.417000
Exact mass
360.158626
XLogP
4.2591
TPSA
86.8800
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 15250.00000000 nM
1 activity record(s) imported
InChIKey
YXZYUJWBKISZEK-UHFFFAOYSA-N
SMILES
C=C(C)C(=O)Nc1ccc(-c2nc3cc(NC(=O)C(=C)C)ccc3[nH]2)cc1
Aliases
BDBM50549632 (preferred) 2-Methyl-N-{2-[4-(2-methylprop-2-enamido)phenyl]-1H-1,3-benzodiazol-5-YL}prop-2-enamide (source_name) BDBM50549632 (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:BDBM50549632 medium
; target=Bromodomain adjacent to zinc finger domain protein 1A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549632 Open - 10.1016/j.bmcl.2020.127745 PMID: 33333161
PubChem CID1098600 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)C(=O)Nc1ccc(-c2nc3cc(NC(=O)C(=C)C)ccc3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060389/BDB060389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060389/BDB060389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060389/BDB060389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060389/BDB060389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060389/BDB060389.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:BDBM50549632 Kd 15250 nM Low DOI: 10.1016/j.bmcl.2020.127745
PMID: 33333161 		1