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US12310975, Example 388

E3L038159
Internal ID: BDB038159
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038159/BDB038159.sdf
Basic Properties
Compound ID
E3L038159
Internal ID
BDB038159
Molecular formula
C42H49ClN10O6
Molecular weight
825.371000
Exact mass
824.352507
XLogP
3.6938
TPSA
174.3400
HBA / HBD
12 / 3
Rotatable bonds
11
Heavy atoms / rings
59 / 8
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
XKXJWIPUGPMDBM-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
Aliases
BDBM743846 (preferred) US12310975, Example 388 (source_name) BDBM743846 (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:BDBM743846 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743846 Open - 10.7270/Q28G8R8N
PubChem CID156291874 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038159/BDB038159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038159/BDB038159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038159/BDB038159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038159/BDB038159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038159/BDB038159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743846 IC50 <10 nM Very high DOI: 10.7270/Q28G8R8N 1