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US11161839, Example 1i

E3L022215
Internal ID: BDB022215
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022215/BDB022215.sdf
Basic Properties
Compound ID
E3L022215
Internal ID
BDB022215
Molecular formula
C23H20ClN7O
Molecular weight
445.914000
Exact mass
445.141786
XLogP
4.4737
TPSA
108.5200
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 490.00000000 nM
2 activity record(s) imported
InChIKey
VGCQBODNUOZOIB-UHFFFAOYSA-N
SMILES
Cc1ccnc(C(C)Nc2cc(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)n1
Aliases
BDBM522212 (preferred) US11161839, Example 1i (source_name) BDBM522212 (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:BDBM522212 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522212 Open - 10.7270/Q2320024
PubChem CID135387455 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccnc(C(C)Nc2cc(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022215/BDB022215.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022215/BDB022215.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022215/BDB022215.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022215/BDB022215.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022215/BDB022215.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522212 IC50 550 nM Moderate DOI: 10.7270/Q2320024 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522212 IC50 490 nM Moderate DOI: 10.7270/Q2320024 1