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US12110286, Example 25a

E3L034754
Internal ID: BDB034754
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034754/BDB034754.sdf
Basic Properties
Compound ID
E3L034754
Internal ID
BDB034754
Molecular formula
C21H20ClF3N6O2
Molecular weight
480.878000
Exact mass
480.128836
XLogP
3.2668
TPSA
88.1100
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 2630.00000000 nM
1 activity record(s) imported
InChIKey
PMDJEUKNEKFHJW-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CC2COCCN2CC(F)(F)F)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
Aliases
BDBM699604 (preferred) US12110286, Example 25a (source_name) BDBM699604 (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:BDBM699604 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699604 Open - 10.7270/Q2M049Z0
PubChem CID135386729 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CC2COCCN2CC(F)(F)F)c2cc(Nc3ccnc(Cl)c3C#N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034754/BDB034754.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034754/BDB034754.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034754/BDB034754.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034754/BDB034754.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034754/BDB034754.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699604 IC50 2630 nM Low DOI: 10.7270/Q2M049Z0 1