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US12310975, Example 138

E3L037934
Internal ID: BDB037934
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB037934/BDB037934.sdf
Basic Properties
Compound ID
E3L037934
Internal ID
BDB037934
Molecular formula
C55H62ClN11O6
Molecular weight
1008.625000
Exact mass
1007.457306
XLogP
5.2927
TPSA
177.5800
HBA / HBD
13 / 3
Rotatable bonds
12
Heavy atoms / rings
73 / 10
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
KSKDCOWLWLYKII-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCC(N(C)C5CCN(CC6CCN(c7ccc(C#Cc8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)cc7)CC6)CC5)CC4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743621 (preferred) US12310975, Example 138 (source_name) BDBM743621 (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:BDBM743621 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743621 Open - 10.7270/Q28G8R8N
PubChem CID156293068 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCC(N(C)C5CCN(CC6CCN(c7ccc(C#Cc8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)cc7)CC6)CC5)CC4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037934/BDB037934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037934/BDB037934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037934/BDB037934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037934/BDB037934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037934/BDB037934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743621 IC50 <10 nM Very high DOI: 10.7270/Q28G8R8N 1