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US11161839, Example 11e

E3L022311
Internal ID: BDB022311
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022311/BDB022311.sdf
Basic Properties
Compound ID
E3L022311
Internal ID
BDB022311
Molecular formula
C20H22ClN5O2
Molecular weight
399.882000
Exact mass
399.146203
XLogP
3.9445
TPSA
81.0700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 631.00000000 nM
1 activity record(s) imported
InChIKey
WFXJYELRSZIRPM-LLVKDONJSA-N
SMILES
COc1ncc(Cl)c(Nc2ccc3c(c2)c(N[C@H](C)C2CC2)cc(=O)n3C)n1
Aliases
BDBM522308 (preferred) US11161839, Example 11e (source_name) BDBM522308 (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:BDBM522308 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522308 Open - 10.7270/Q2320024
PubChem CID142478241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(Cl)c(Nc2ccc3c(c2)c(N[C@H](C)C2CC2)cc(=O)n3C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022311/BDB022311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022311/BDB022311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022311/BDB022311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022311/BDB022311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022311/BDB022311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522308 IC50 631 nM Moderate DOI: 10.7270/Q2320024 1