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US12310975, Example 469

E3L038236
Internal ID: BDB038236
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038236/BDB038236.sdf
Basic Properties
Compound ID
E3L038236
Internal ID
BDB038236
Molecular formula
C34H33ClN8O8
Molecular weight
717.139000
Exact mass
716.210988
XLogP
2.2496
TPSA
194.1600
HBA / HBD
12 / 3
Rotatable bonds
12
Heavy atoms / rings
51 / 6
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
FTDUEMYUUWQOJM-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N(C)C)ncc3Cl)ccc2n(CCCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1=O
Aliases
BDBM743923 (preferred) US12310975, Example 469 (source_name) BDBM743923 (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:BDBM743923 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743923 Open - 10.7270/Q28G8R8N
PubChem CID156292924 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N(C)C)ncc3Cl)ccc2n(CCCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038236/BDB038236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038236/BDB038236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038236/BDB038236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038236/BDB038236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038236/BDB038236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM743923 IC50 30 nM High DOI: 10.7270/Q28G8R8N 1