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US11161839, Example 10i

E3L022291
Internal ID: BDB022291
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022291/BDB022291.sdf
Basic Properties
Compound ID
E3L022291
Internal ID
BDB022291
Molecular formula
C23H23ClN6O2
Molecular weight
450.930000
Exact mass
450.157102
XLogP
3.7722
TPSA
111.8400
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
IOXRWXJAFSTBDH-GFCCVEGCSA-N
SMILES
CNC(=O)c1cc(Nc2ccc3c(c2)c(N[C@H](C)C2CC2)cc(=O)n3C)c(C#N)c(Cl)n1
Aliases
BDBM522288 (preferred) US11161839, Example 10i (source_name) BDBM522288 (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:BDBM522288 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522288 Open - 10.7270/Q2320024
PubChem CID135386155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(Nc2ccc3c(c2)c(N[C@H](C)C2CC2)cc(=O)n3C)c(C#N)c(Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022291/BDB022291.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022291/BDB022291.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022291/BDB022291.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022291/BDB022291.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022291/BDB022291.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522288 IC50 110 nM Moderate DOI: 10.7270/Q2320024 1