< Back to small molecule database

US11161839, Example 1g

E3L022211
Internal ID: BDB022211
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022211/BDB022211.sdf
Basic Properties
Compound ID
E3L022211
Internal ID
BDB022211
Molecular formula
C20H18ClN5O2
Molecular weight
395.850000
Exact mass
395.114902
XLogP
3.4030
TPSA
91.9700
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 741.00000000 nM
2 activity record(s) imported
InChIKey
VKAXDUQPBDPGOC-ZDUSSCGKSA-N
SMILES
Cn1c(=O)cc(N[C@H]2CCOC2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
Aliases
BDBM522208 (preferred) US11161839, Example 1g (source_name) BDBM522208 (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:BDBM522208 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522208 Open - 10.7270/Q2320024
PubChem CID135385568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)cc(N[C@H]2CCOC2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022211/BDB022211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022211/BDB022211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022211/BDB022211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022211/BDB022211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022211/BDB022211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522208 IC50 741 nM Moderate DOI: 10.7270/Q2320024 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522208 IC50 794 nM Moderate DOI: 10.7270/Q2320024 1