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BDBM50260528

E3L050194
Internal ID: BDB050194
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB050194/BDB050194.sdf
Basic Properties
Compound ID
E3L050194
Internal ID
BDB050194
Molecular formula
C13H9ClN4O3
Molecular weight
304.693000
Exact mass
304.036318
XLogP
3.1614
TPSA
103.8200
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
LBXJVISQYZQJLT-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(Nc3ccc([N+](=O)[O-])cc3Cl)cc2[nH]1
Aliases
BDBM50260528 (preferred) 5-[(2-chloro-4-nitrophenyl)amino]-2,3-dihydro-1H-1,3-benzodiazol-2-one (source_name) BDBM50260528 (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:BDBM50260528 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260528 Open - 10.1016/j.bmc.2017.07.037 PMID: 28760529
PubChem CID29106455 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(Nc3ccc([N+](=O)[O-])cc3Cl)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050194/BDB050194.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050194/BDB050194.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050194/BDB050194.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050194/BDB050194.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050194/BDB050194.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50260528 Kd 5000 nM Low DOI: 10.1016/j.bmc.2017.07.037
PMID: 28760529 		1