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BDBM582382

E3L029156
Internal ID: BDB029156
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029156/BDB029156.sdf
Basic Properties
Compound ID
E3L029156
Internal ID
BDB029156
Molecular formula
C29H27Cl2F3N8O5
Molecular weight
695.486000
Exact mass
694.143356
XLogP
3.0850
TPSA
160.8400
HBA / HBD
9 / 3
Rotatable bonds
6
Heavy atoms / rings
47 / 6
Activity summary
Kd unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
SSJCYFCGONNHMG-UHFFFAOYSA-N
SMILES
CN1CCOC2CN(c3cc(NC(=O)Cn4cc(-c5cc(Cl)c(O)c(C(N)=O)c5)c5c(=O)n(C)c(C(F)(F)F)nc54)c(Cl)cn3)CC21
Aliases
BDBM582382 (preferred) BDBM582382 (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:BDBM582382 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582382 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCOC2CN(c3cc(NC(=O)Cn4cc(-c5cc(Cl)c(O)c(C(N)=O)c5)c5c(=O)n(C)c(C(F)(F)F)nc54)c(Cl)cn3)CC21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029156/BDB029156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029156/BDB029156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029156/BDB029156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029156/BDB029156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029156/BDB029156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582382 Kd 48 nM High DOI: 10.7270/Q22B92WK 1