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US12110286, Example 42j

E3L034814
Internal ID: BDB034814
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034814/BDB034814.sdf
Basic Properties
Compound ID
E3L034814
Internal ID
BDB034814
Molecular formula
C22H29ClN6O4
Molecular weight
476.965000
Exact mass
476.193881
XLogP
1.8855
TPSA
117.6700
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 155.00000000 nM
1 activity record(s) imported
InChIKey
SDVICVQVGKUFFN-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCOC(CO)C4)ncc3Cl)ccc21
Aliases
BDBM699681 (preferred) US12110286, Example 42j (source_name) BDBM699681 (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:BDBM699681 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699681 Open - 10.7270/Q2M049Z0
PubChem CID142478682 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(Nc3nc(N4CCOC(CO)C4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034814/BDB034814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034814/BDB034814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034814/BDB034814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034814/BDB034814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034814/BDB034814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699681 IC50 155 nM Moderate DOI: 10.7270/Q2M049Z0 1