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US11161839, Example 9c

E3L022269
Internal ID: BDB022269
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022269/BDB022269.sdf
Basic Properties
Compound ID
E3L022269
Internal ID
BDB022269
Molecular formula
C19H15ClFN5O3
Molecular weight
415.812000
Exact mass
415.084745
XLogP
3.2818
TPSA
120.0400
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 880.00000000 nM
2 activity record(s) imported
InChIKey
TVIVKBSITZDLRH-UHFFFAOYSA-N
SMILES
Cn1c(=O)cc(NCCF)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21
Aliases
BDBM522266 (preferred) US11161839, Example 9c (source_name) BDBM522266 (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:BDBM522266 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522266 Open - 10.7270/Q2320024; 10.1021/acs.jmedchem.1c00946 PMID: 34846884
PubChem CID135385569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)cc(NCCF)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022269/BDB022269.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022269/BDB022269.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022269/BDB022269.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022269/BDB022269.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022269/BDB022269.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522266 IC50 891 nM Moderate DOI: 10.7270/Q2320024 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522266 IC50 880 nM Moderate DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1