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US12110286, Example 25e

E3L034757
Internal ID: BDB034757
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034757/BDB034757.sdf
Basic Properties
Compound ID
E3L034757
Internal ID
BDB034757
Molecular formula
C22H22ClF3N6O
Molecular weight
478.906000
Exact mass
478.149572
XLogP
4.4205
TPSA
78.8800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 4266.00000000 nM
1 activity record(s) imported
InChIKey
CGCHYLWGPNXCBF-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CC2CCCCN2CC(F)(F)F)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
Aliases
BDBM699607 (preferred) US12110286, Example 25e (source_name) BDBM699607 (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:BDBM699607 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699607 Open - 10.7270/Q2M049Z0
PubChem CID135386283 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CC2CCCCN2CC(F)(F)F)c2cc(Nc3ccnc(Cl)c3C#N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034757/BDB034757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034757/BDB034757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034757/BDB034757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034757/BDB034757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034757/BDB034757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699607 IC50 4266 nM Low DOI: 10.7270/Q2M049Z0 1