< Back to small molecule database

US11161839, Example 24e

E3L022376
Internal ID: BDB022376
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022376/BDB022376.sdf
Basic Properties
Compound ID
E3L022376
Internal ID
BDB022376
Molecular formula
C27H21ClN6O
Molecular weight
480.959000
Exact mass
480.146537
XLogP
5.9235
TPSA
95.6300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 417.00000000 nM
1 activity record(s) imported
InChIKey
ZMIKJPOMGIVITO-UHFFFAOYSA-N
SMILES
CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1cc2ccccc2cn1
Aliases
BDBM522375 (preferred) US11161839, Example 24e (source_name) BDBM522375 (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:BDBM522375 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522375 Open - 10.7270/Q2320024
PubChem CID135385341 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1cc2ccccc2cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022376/BDB022376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022376/BDB022376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022376/BDB022376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022376/BDB022376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022376/BDB022376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM522375 IC50 417 nM Moderate DOI: 10.7270/Q2320024 1