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US11161839, Example 10r

E3L022300
Internal ID: BDB022300
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022300/BDB022300.sdf
Basic Properties
Compound ID
E3L022300
Internal ID
BDB022300
Molecular formula
C24H22ClN7O2
Molecular weight
475.940000
Exact mass
475.152351
XLogP
4.3480
TPSA
117.7500
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 479.00000000 nM
1 activity record(s) imported
InChIKey
JZOJWYWJVHBLSY-UHFFFAOYSA-N
SMILES
COc1cc(Nc2ccnc(Cl)c2C#N)cc2c(NC(C)(C)c3ncccn3)cc(=O)n(C)c12
Aliases
BDBM522297 (preferred) US11161839, Example 10r (source_name) BDBM522297 (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:BDBM522297 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522297 Open - 10.7270/Q2320024
PubChem CID142478376 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2ccnc(Cl)c2C#N)cc2c(NC(C)(C)c3ncccn3)cc(=O)n(C)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022300/BDB022300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022300/BDB022300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022300/BDB022300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022300/BDB022300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022300/BDB022300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522297 IC50 479 nM Moderate DOI: 10.7270/Q2320024 1