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US12110286, Example 5

E3L034687
Internal ID: BDB034687
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034687/BDB034687.sdf
Basic Properties
Compound ID
E3L034687
Internal ID
BDB034687
Molecular formula
C23H22ClN7O4
Molecular weight
495.927000
Exact mass
495.142180
XLogP
3.5613
TPSA
140.8600
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 646.00000000 nM
2 activity record(s) imported
InChIKey
VSQLRDIEXXEMOX-UHFFFAOYSA-N
SMILES
COC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3cc(-c4nc(C)no4)nc(Cl)c3C#N)cc21
Aliases
BDBM699517 (preferred) US12110286, Example 5 (source_name) BDBM699517 (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:BDBM699517 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699517 Open - 10.7270/Q2M049Z0
PubChem CID135386048 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3cc(-c4nc(C)no4)nc(Cl)c3C#N)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034687/BDB034687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034687/BDB034687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034687/BDB034687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034687/BDB034687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034687/BDB034687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699517 IC50 646 nM Moderate DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699517 IC50 1023 nM Low DOI: 10.7270/Q2M049Z0 1