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BDBM582452

E3L029226
Internal ID: BDB029226
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029226/BDB029226.sdf
Basic Properties
Compound ID
E3L029226
Internal ID
BDB029226
Molecular formula
C29H26ClF5N8O4
Molecular weight
681.022000
Exact mass
680.168570
XLogP
3.3871
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
47 / 6
Activity summary
Kd unknown 85.00000000 nM
1 activity record(s) imported
InChIKey
QOYPJPHUCHRNJJ-UHFFFAOYSA-N
SMILES
Cn1cnc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3C4CCC3CN(CC(F)(F)F)C4)ncc2Cl)c1=O
Aliases
BDBM582452 (preferred) BDBM582452 (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:BDBM582452 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582452 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3C4CCC3CN(CC(F)(F)F)C4)ncc2Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029226/BDB029226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029226/BDB029226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029226/BDB029226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029226/BDB029226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029226/BDB029226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582452 Kd 85 nM High DOI: 10.7270/Q22B92WK 1