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US11161839, Example 1d

E3L022205
Internal ID: BDB022205
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022205/BDB022205.sdf
Basic Properties
Compound ID
E3L022205
Internal ID
BDB022205
Molecular formula
C27H26ClN7O2
Molecular weight
516.005000
Exact mass
515.183651
XLogP
5.0549
TPSA
117.7500
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 263.00000000 nM
2 activity record(s) imported
InChIKey
LPZVYAHDUXTSAF-UHFFFAOYSA-N
SMILES
CC(Nc1cc(=O)n(CC2CCOCC2)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1
Aliases
BDBM522202 (preferred) US11161839, Example 1d (source_name) BDBM522202 (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:BDBM522202 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522202 Open - 10.7270/Q2320024
PubChem CID135385793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1cc(=O)n(CC2CCOCC2)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022205/BDB022205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022205/BDB022205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022205/BDB022205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022205/BDB022205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022205/BDB022205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522202 IC50 263 nM Moderate DOI: 10.7270/Q2320024 2 source records