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US11161839, Example 11h

E3L022314
Internal ID: BDB022314
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022314/BDB022314.sdf
Basic Properties
Compound ID
E3L022314
Internal ID
BDB022314
Molecular formula
C25H22ClN7O
Molecular weight
471.952000
Exact mass
471.157436
XLogP
5.0383
TPSA
108.5200
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 224.00000000 nM
3 activity record(s) imported
InChIKey
MZFQLFIVAHTACB-UHFFFAOYSA-N
SMILES
CC(Nc1cc(=O)n(CC2CC2)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1
Aliases
BDBM522311 (preferred) US11161839, Example 11h (source_name) BDBM522311 (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:BDBM522311 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522311 Open - 10.7270/Q2320024; 10.1021/acs.jmedchem.1c00946 PMID: 34846884
PubChem CID135385947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1cc(=O)n(CC2CC2)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022314/BDB022314.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022314/BDB022314.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022314/BDB022314.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022314/BDB022314.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022314/BDB022314.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522311 IC50 224 nM Moderate DOI: 10.7270/Q2320024 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522311 IC50 4780 nM Low DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522311 IC50 420 nM Moderate DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1