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US12110286, Example 42h

E3L034812
Internal ID: BDB034812
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034812/BDB034812.sdf
Basic Properties
Compound ID
E3L034812
Internal ID
BDB034812
Molecular formula
C26H36ClN7O3
Molecular weight
530.073000
Exact mass
529.256816
XLogP
2.9890
TPSA
100.6800
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 132.00000000 nM
1 activity record(s) imported
InChIKey
MHMMCXLOMNHQEE-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(N5CCOCC5)CC4)ncc3Cl)ccc21
Aliases
BDBM699679 (preferred) US12110286, Example 42h (source_name) BDBM699679 (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:BDBM699679 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699679 Open - 10.7270/Q2M049Z0
PubChem CID135386460 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(N5CCOCC5)CC4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034812/BDB034812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034812/BDB034812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034812/BDB034812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034812/BDB034812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034812/BDB034812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699679 IC50 132 nM Moderate DOI: 10.7270/Q2M049Z0 1