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US11161839, Example 17j

E3L022355
Internal ID: BDB022355
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022355/BDB022355.sdf
Basic Properties
Compound ID
E3L022355
Internal ID
BDB022355
Molecular formula
C25H24ClN9O
Molecular weight
501.982000
Exact mass
501.179234
XLogP
4.0385
TPSA
124.6500
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 661.00000000 nM
1 activity record(s) imported
InChIKey
MDHKOVBRLZLINJ-UHFFFAOYSA-N
SMILES
CC(Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CC(C)(C#N)C4)ncc3Cl)cc12)c1ncccn1
Aliases
BDBM522352 (preferred) US11161839, Example 17j (source_name) BDBM522352 (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:BDBM522352 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522352 Open - 10.7270/Q2320024
PubChem CID135386731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CC(C)(C#N)C4)ncc3Cl)cc12)c1ncccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022355/BDB022355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022355/BDB022355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022355/BDB022355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022355/BDB022355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022355/BDB022355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522352 IC50 661 nM Moderate DOI: 10.7270/Q2320024 1