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US12110286, Example 19d

E3L034726
Internal ID: BDB034726
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034726/BDB034726.sdf
Basic Properties
Compound ID
E3L034726
Internal ID
BDB034726
Molecular formula
C23H25ClN6O3
Molecular weight
468.945000
Exact mass
468.167666
XLogP
4.0131
TPSA
105.1800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 3631.00000000 nM
1 activity record(s) imported
InChIKey
QUWKWHALJBSMAW-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CC2CCN2C(=O)OC(C)(C)C)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
Aliases
BDBM699565 (preferred) US12110286, Example 19d (source_name) BDBM699565 (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:BDBM699565 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699565 Open - 10.7270/Q2M049Z0
PubChem CID135386267 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CC2CCN2C(=O)OC(C)(C)C)c2cc(Nc3ccnc(Cl)c3C#N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034726/BDB034726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034726/BDB034726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034726/BDB034726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034726/BDB034726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034726/BDB034726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699565 IC50 3631 nM Low DOI: 10.7270/Q2M049Z0 1