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US12310975, Example 402

E3L038171
Internal ID: BDB038171
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038171/BDB038171.sdf
Basic Properties
Compound ID
E3L038171
Internal ID
BDB038171
Molecular formula
C40H47ClN10O6
Molecular weight
799.333000
Exact mass
798.336857
XLogP
4.0149
TPSA
174.3400
HBA / HBD
11 / 3
Rotatable bonds
11
Heavy atoms / rings
57 / 7
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
NHEXSLBGWADWET-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(C(=O)c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
Aliases
BDBM743858 (preferred) US12310975, Example 402 (source_name) BDBM743858 (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:BDBM743858 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743858 Open - 10.7270/Q28G8R8N
PubChem CID156292682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(C(=O)c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038171/BDB038171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038171/BDB038171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038171/BDB038171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038171/BDB038171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038171/BDB038171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743858 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1