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BDBM50621660

E3L063545
Internal ID: BDB063545
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB063545/BDB063545.sdf
Basic Properties
Compound ID
E3L063545
Internal ID
BDB063545
Molecular formula
C27H29ClF2N6O4
Molecular weight
575.016000
Exact mass
574.190688
XLogP
3.6722
TPSA
113.7700
HBA / HBD
9 / 3
Rotatable bonds
4
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 1.30000000 nM
1 activity record(s) imported
InChIKey
NSEFNIYZBRIBKB-HGFRQNNFSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(N5[C@@H]6COC[C@H]5C[C@H](O)C6)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
Aliases
BDBM50621660 (preferred) BDBM50621660 (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:BDBM50621660 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621660 Open - 10.1021/acs.jmedchem.3c00155 PMID: 37026591
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4nc(N5[C@@H]6COC[C@H]5C[C@H](O)C6)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063545/BDB063545.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063545/BDB063545.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063545/BDB063545.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063545/BDB063545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063545/BDB063545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50621660 IC50 1.3 nM Very high DOI: 10.1021/acs.jmedchem.3c00155
PMID: 37026591 		1