< Back to small molecule database

US11161839, Example 3b

E3L022210
Internal ID: BDB022210
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022210/BDB022210.sdf
Basic Properties
Compound ID
E3L022210
Internal ID
BDB022210
Molecular formula
C21H21ClN6O3
Molecular weight
440.891000
Exact mass
440.136366
XLogP
2.1111
TPSA
132.0700
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 186.00000000 nM
2 activity record(s) imported
InChIKey
GOZYWZBQJIJLQF-GFCCVEGCSA-N
SMILES
C[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)C(=O)NCCO
Aliases
BDBM522207 (preferred) US11161839, Example 3b (source_name) BDBM522207 (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:BDBM522207 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522207 Open - 10.7270/Q2320024
PubChem CID135386735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)C(=O)NCCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022210/BDB022210.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022210/BDB022210.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022210/BDB022210.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022210/BDB022210.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022210/BDB022210.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522207 IC50 269 nM Moderate DOI: 10.7270/Q2320024 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522207 IC50 186 nM Moderate DOI: 10.7270/Q2320024 1