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US11161839, Example 15c

E3L022335
Internal ID: BDB022335
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022335/BDB022335.sdf
Basic Properties
Compound ID
E3L022335
Internal ID
BDB022335
Molecular formula
C21H25ClN4O2
Molecular weight
400.910000
Exact mass
400.166604
XLogP
3.6384
TPSA
69.6500
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 575.00000000 nM
1 activity record(s) imported
InChIKey
GBPWKSCPIFFIAX-LJQANCHMSA-N
SMILES
COc1cc(Nc2ccc3c(c2)C(N[C@H](CO)C2CC2)=CCN3C)c(Cl)cn1
Aliases
BDBM522332 (preferred) US11161839, Example 15c (source_name) BDBM522332 (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:BDBM522332 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522332 Open - 10.7270/Q2320024
PubChem CID162679697 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2ccc3c(c2)C(N[C@H](CO)C2CC2)=CCN3C)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022335/BDB022335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022335/BDB022335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022335/BDB022335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022335/BDB022335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022335/BDB022335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522332 IC50 575 nM Moderate DOI: 10.7270/Q2320024 1