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US11192880, Example X-3

E3L022788
Internal ID: BDB022788
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022788/BDB022788.sdf
Basic Properties
Compound ID
E3L022788
Internal ID
BDB022788
Molecular formula
C24H25ClF2N6O3
Molecular weight
518.952000
Exact mass
518.164473
XLogP
3.3318
TPSA
101.3800
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 1800.00000000 nM
1 activity record(s) imported
InChIKey
CDOJZLUKSSVWMM-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CC5CCC(C4)C5(F)F)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM528568 (preferred) US11192880, Example X-3 (source_name) BDBM528568 (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:BDBM528568 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM528568 Open - 10.7270/Q26976RK
PubChem CID142606270 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CC5CCC(C4)C5(F)F)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022788/BDB022788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022788/BDB022788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022788/BDB022788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022788/BDB022788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022788/BDB022788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM528568 IC50 1800 nM Low DOI: 10.7270/Q26976RK 1