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US11161839, Example 19f

E3L022363
Internal ID: BDB022363
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022363/BDB022363.sdf
Basic Properties
Compound ID
E3L022363
Internal ID
BDB022363
Molecular formula
C24H27ClN6O3
Molecular weight
482.972000
Exact mass
482.183316
XLogP
3.7888
TPSA
121.0700
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 398.00000000 nM
1 activity record(s) imported
InChIKey
FNNGTIKNTVEBBA-UHFFFAOYSA-N
SMILES
CCC(C)(COC)Nc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)NC)nc(Cl)c3C#N)cc12
Aliases
BDBM522361 (preferred) US11161839, Example 19f (source_name) BDBM522361 (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:BDBM522361 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522361 Open - 10.7270/Q2320024
PubChem CID135386604 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)(COC)Nc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)NC)nc(Cl)c3C#N)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022363/BDB022363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022363/BDB022363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022363/BDB022363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022363/BDB022363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022363/BDB022363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522361 IC50 398 nM Moderate DOI: 10.7270/Q2320024 1