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BDBM50230699

E3L049052
Internal ID: BDB049052
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB049052/BDB049052.sdf
Basic Properties
Compound ID
E3L049052
Internal ID
BDB049052
Molecular formula
C19H18ClN3O5
Molecular weight
403.822000
Exact mass
403.093498
XLogP
4.0442
TPSA
102.7300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
HYVGIYUMYNDTLT-UHFFFAOYSA-N
SMILES
O=C1Cc2cc(Nc3cc(OC4CCOCC4)c([N+](=O)[O-])cc3Cl)ccc2N1
Aliases
BDBM50230699 (preferred) 5-[[2-chloro-4-nitro-5-(oxan-4-yloxy)phenyl]azaniumyl]-3H-indol-2-olate (source_name) BDBM50230699 (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:BDBM50230699 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50230699 Open - 10.1021/jm9508853 PMID: 8667363
PubChem CID132486797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Cc2cc(Nc3cc(OC4CCOCC4)c([N+](=O)[O-])cc3Cl)ccc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049052/BDB049052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049052/BDB049052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049052/BDB049052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049052/BDB049052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049052/BDB049052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50230699 IC50 130 nM Moderate DOI: 10.1021/jm9508853
PMID: 8667363 		1