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US12310975, Example 119

E3L037930
Internal ID: BDB037930
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB037930/BDB037930.sdf
Basic Properties
Compound ID
E3L037930
Internal ID
BDB037930
Molecular formula
C50H53ClN10O7
Molecular weight
941.490000
Exact mass
940.378722
XLogP
3.8143
TPSA
183.5700
HBA / HBD
13 / 3
Rotatable bonds
13
Heavy atoms / rings
68 / 9
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
GMJDTEUPZRVCBT-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OCCN5CCN(Cc6ccc(C#Cc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)cc6)CC5)CC4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743617 (preferred) US12310975, Example 119 (source_name) BDBM743617 (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:BDBM743617 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743617 Open - 10.7270/Q28G8R8N
PubChem CID156278476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OCCN5CCN(Cc6ccc(C#Cc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)cc6)CC5)CC4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037930/BDB037930.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037930/BDB037930.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037930/BDB037930.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037930/BDB037930.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037930/BDB037930.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743617 IC50 <10 nM Very high DOI: 10.7270/Q28G8R8N 1