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US12310975, Example 172

E3L037959
Internal ID: BDB037959
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB037959/BDB037959.sdf
Basic Properties
Compound ID
E3L037959
Internal ID
BDB037959
Molecular formula
C39H40ClN9O8
Molecular weight
798.257000
Exact mass
797.268837
XLogP
2.1219
TPSA
188.6100
HBA / HBD
14 / 2
Rotatable bonds
12
Heavy atoms / rings
57 / 8
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
PEHZTJPCCUVURN-UHFFFAOYSA-N
SMILES
CC(=O)COc1cc2cc(Nc3nc(N4CC(OCCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743646 (preferred) US12310975, Example 172 (source_name) BDBM743646 (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:BDBM743646 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743646 Open - 10.7270/Q28G8R8N
PubChem CID176371058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)COc1cc2cc(Nc3nc(N4CC(OCCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037959/BDB037959.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037959/BDB037959.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037959/BDB037959.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037959/BDB037959.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037959/BDB037959.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743646 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1