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US12110286, Example 31b

E3L034775
Internal ID: BDB034775
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034775/BDB034775.sdf
Basic Properties
Compound ID
E3L034775
Internal ID
BDB034775
Molecular formula
C25H30N8O3
Molecular weight
490.568000
Exact mass
490.244087
XLogP
2.1201
TPSA
136.6400
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 1862.00000000 nM
1 activity record(s) imported
InChIKey
HPAXMRQJWOKPFE-SFHVURJKSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3cc(N4CCC[C@H]4CO)nc4c(C#N)cnn34)ccc21
Aliases
BDBM699629 (preferred) US12110286, Example 31b (source_name) BDBM699629 (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:BDBM699629 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699629 Open - 10.7270/Q2M049Z0
PubChem CID135386706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3cc(N4CCC[C@H]4CO)nc4c(C#N)cnn34)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034775/BDB034775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034775/BDB034775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034775/BDB034775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034775/BDB034775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034775/BDB034775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699629 IC50 1862 nM Low DOI: 10.7270/Q2M049Z0 1