< Back to small molecule database

BDBM50260527

E3L050193
Internal ID: BDB050193
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB050193/BDB050193.sdf
Basic Properties
Compound ID
E3L050193
Internal ID
BDB050193
Molecular formula
C15H14FN5O4
Molecular weight
347.306000
Exact mass
347.102982
XLogP
2.8080
TPSA
126.3500
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
25 / 3
Activity summary
Kd unknown 24000.00000000 nM
1 activity record(s) imported
InChIKey
FHHZOEZSHUCDJI-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1c(NCCCO)cc(Nc2ccc(F)cc2)c2nonc12
Aliases
BDBM50260527 (preferred) 3-((7-((4-Fluorophenyl)amino)-4-nitrobenzo[c][1,2,5]oxadiazol-5-yl)amino)propan-1-ol (source_name) BDBM50260527 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41182 BCL6;BCL5;LAZ3;ZBTB27;ZNF51
B-cell lymphoma 6 protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50260527 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260527 Open - 10.1016/j.bmc.2017.07.037 PMID: 28760529
PubChem CID4208752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1c(NCCCO)cc(Nc2ccc(F)cc2)c2nonc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050193/BDB050193.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050193/BDB050193.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050193/BDB050193.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050193/BDB050193.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050193/BDB050193.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50260527 Kd 24000 nM Low DOI: 10.1016/j.bmc.2017.07.037
PMID: 28760529 		1