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US11161839, Example 6h

E3L022252
Internal ID: BDB022252
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022252/BDB022252.sdf
Basic Properties
Compound ID
E3L022252
Internal ID
BDB022252
Molecular formula
C26H32ClN5O2
Molecular weight
482.028000
Exact mass
481.224453
XLogP
5.1545
TPSA
71.4200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
ADDCKBODDSYYJB-IXDOHACOSA-N
SMILES
C[C@@H]1CN(c2cc(Nc3ccc4c(c3)c(N[C@H](C)C3CC3)cc(=O)n4C)c(Cl)cn2)C[C@H](C)O1
Aliases
BDBM522249 (preferred) US11161839, Example 6h (source_name) BDBM522249 (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:BDBM522249 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522249 Open - 10.7270/Q2320024
PubChem CID142478268 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(Nc3ccc4c(c3)c(N[C@H](C)C3CC3)cc(=O)n4C)c(Cl)cn2)C[C@H](C)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022252/BDB022252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022252/BDB022252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022252/BDB022252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022252/BDB022252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022252/BDB022252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522249 IC50 1000 nM Moderate DOI: 10.7270/Q2320024 1