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US11192880, Example X-1

E3L022786
Internal ID: BDB022786
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022786/BDB022786.sdf
Basic Properties
Compound ID
E3L022786
Internal ID
BDB022786
Molecular formula
C23H28ClN7O3
Molecular weight
485.976000
Exact mass
485.194215
XLogP
2.0369
TPSA
113.4100
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
NSSRTMPGNIDSTM-OKILXGFUSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4C[C@@H](C)N[C@@H](C)C4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM528565 (preferred) US11192880, Example X-1 (source_name) BDBM528565 (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:BDBM528565 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM528565 Open - 10.7270/Q26976RK
PubChem CID142606276 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4C[C@@H](C)N[C@@H](C)C4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022786/BDB022786.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022786/BDB022786.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022786/BDB022786.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022786/BDB022786.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022786/BDB022786.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM528565 IC50 1600 nM Low DOI: 10.7270/Q26976RK 1