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US11161839, Example 14a

E3L022327
Internal ID: BDB022327
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022327/BDB022327.sdf
Basic Properties
Compound ID
E3L022327
Internal ID
BDB022327
Molecular formula
C26H23ClF3N9O
Molecular weight
569.979000
Exact mass
569.166619
XLogP
5.3756
TPSA
115.4400
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 219.00000000 nM
1 activity record(s) imported
InChIKey
VDWRSGUBRSKUSX-UHFFFAOYSA-N
SMILES
Cc1nc(-n2ccc(C(F)(F)F)n2)nc(Nc2ccc3c(c2)c(NC(C)(C)c2ncccn2)cc(=O)n3C)c1Cl
Aliases
BDBM522324 (preferred) US11161839, Example 14a (source_name) BDBM522324 (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:BDBM522324 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522324 Open - 10.7270/Q2320024
PubChem CID142478389 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-n2ccc(C(F)(F)F)n2)nc(Nc2ccc3c(c2)c(NC(C)(C)c2ncccn2)cc(=O)n3C)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022327/BDB022327.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022327/BDB022327.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022327/BDB022327.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022327/BDB022327.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022327/BDB022327.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522324 IC50 219 nM Moderate DOI: 10.7270/Q2320024 1