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US11161839, Example 4

E3L022240
Internal ID: BDB022240
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022240/BDB022240.sdf
Basic Properties
Compound ID
E3L022240
Internal ID
BDB022240
Molecular formula
C19H16ClN5O3
Molecular weight
397.822000
Exact mass
397.094167
XLogP
3.3322
TPSA
120.0400
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 851.00000000 nM
3 activity record(s) imported
InChIKey
MRBJUWKSOGCWDO-UHFFFAOYSA-N
SMILES
CCNc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12
Aliases
BDBM522237 (preferred) US11161839, Example 4 (source_name) BDBM522237 (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:BDBM522237 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522237 Open - 10.7270/Q2320024; 10.1021/acs.jmedchem.1c00946 PMID: 34846884
PubChem CID135385334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022240/BDB022240.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022240/BDB022240.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022240/BDB022240.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022240/BDB022240.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022240/BDB022240.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522237 IC50 871 nM Moderate DOI: 10.7270/Q2320024 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522237 IC50 851 nM Moderate DOI: 10.7270/Q2320024 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522237 IC50 900 nM Moderate DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1