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BDBM50606280

E3L062767
Internal ID: BDB062767
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062767/BDB062767.sdf
Basic Properties
Compound ID
E3L062767
Internal ID
BDB062767
Molecular formula
C28H32ClF2N7O3
Molecular weight
588.059000
Exact mass
587.222322
XLogP
4.2946
TPSA
113.4100
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
EC50 unknown 2.20000000 nM
2 activity record(s) imported
InChIKey
YJEGTRPXGMXUTO-IKGLDXFJSA-N
SMILES
CC(=O)N[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
Aliases
BDBM50606280 (preferred) BDBM50606280 (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:BDBM50606280 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606280 Open - 10.7270/Q23B6472 PMID: 35653645
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H]1C[C@H](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/BDB062767/BDB062767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062767/BDB062767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062767/BDB062767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062767/BDB062767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062767/BDB062767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606280 IC50 3.6 nM Very high DOI: 10.7270/Q23B6472
PMID: 35653645 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606280 EC50 2.2 nM Very high DOI: 10.7270/Q23B6472
PMID: 35653645 		1