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US11161839, Example 12i

E3L022325
Internal ID: BDB022325
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022325/BDB022325.sdf
Basic Properties
Compound ID
E3L022325
Internal ID
BDB022325
Molecular formula
C26H28ClF2N9O2
Molecular weight
572.020000
Exact mass
571.202255
XLogP
3.7116
TPSA
133.9800
HBA / HBD
10 / 3
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
HWAYJGBANKHHSL-UHFFFAOYSA-N
SMILES
Cn1c(=O)nc(NC(C)(C)c2ncccn2)c2cc(Nc3nc(N4CCC(F)(F)C(CO)C4)ncc3Cl)ccc21
Aliases
BDBM522322 (preferred) US11161839, Example 12i (source_name) BDBM522322 (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:BDBM522322 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522322 Open - 10.7270/Q2320024
PubChem CID142478252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)nc(NC(C)(C)c2ncccn2)c2cc(Nc3nc(N4CCC(F)(F)C(CO)C4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022325/BDB022325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022325/BDB022325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022325/BDB022325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022325/BDB022325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022325/BDB022325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522322 IC50 48 nM High DOI: 10.7270/Q2320024 1