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BDBM50606289

E3L062775
Internal ID: BDB062775
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062775/BDB062775.sdf
Basic Properties
Compound ID
E3L062775
Internal ID
BDB062775
Molecular formula
C28H34ClF2N7O2
Molecular weight
574.076000
Exact mass
573.243057
XLogP
4.7201
TPSA
87.5500
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 3.60000000 nM
2 activity record(s) imported
InChIKey
HPQGUGFUKNXBFU-SKDDIYDISA-N
SMILES
C[C@@H]1C[C@H](N(C)C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
Aliases
BDBM50606289 (preferred) BDBM50606289 (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:BDBM50606289 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606289 Open - 10.7270/Q23B6472 PMID: 35653645
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1C[C@H](N(C)C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1 keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062775/BDB062775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062775/BDB062775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062775/BDB062775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062775/BDB062775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062775/BDB062775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606289 IC50 3.6 nM Very high DOI: 10.7270/Q23B6472
PMID: 35653645 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606289 EC50 >2000 nM Low DOI: 10.7270/Q23B6472
PMID: 35653645 		1