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US11161839, Example 24d

E3L022375
Internal ID: BDB022375
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022375/BDB022375.sdf
Basic Properties
Compound ID
E3L022375
Internal ID
BDB022375
Molecular formula
C20H19ClN6O
Molecular weight
394.866000
Exact mass
394.130887
XLogP
3.8076
TPSA
95.6300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 295.00000000 nM
1 activity record(s) imported
InChIKey
FJOHXRRCUZYIGM-LLVKDONJSA-N
SMILES
C[C@@H](Nc1cc(=O)n(C)c2ncc(Nc3ccnc(Cl)c3C#N)cc12)C1CC1
Aliases
BDBM522374 (preferred) US11161839, Example 24d (source_name) BDBM522374 (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:BDBM522374 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522374 Open - 10.7270/Q2320024
PubChem CID135386733 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1cc(=O)n(C)c2ncc(Nc3ccnc(Cl)c3C#N)cc12)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022375/BDB022375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022375/BDB022375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022375/BDB022375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022375/BDB022375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022375/BDB022375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522374 IC50 295 nM Moderate DOI: 10.7270/Q2320024 1