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US11161839, Example 10e

E3L022287
Internal ID: BDB022287
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022287/BDB022287.sdf
Basic Properties
Compound ID
E3L022287
Internal ID
BDB022287
Molecular formula
C25H22ClN7O
Molecular weight
471.952000
Exact mass
471.157436
XLogP
5.0427
TPSA
108.5200
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 54.00000000 nM
3 activity record(s) imported
InChIKey
FHLDBZWADXDVDT-UHFFFAOYSA-N
SMILES
CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncc(C2CC2)cn1
Aliases
BDBM522284 (preferred) US11161839, Example 10e (source_name) BDBM522284 (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:BDBM522284 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522284 Open - 10.7270/Q2320024; 10.1021/acs.jmedchem.1c00946 PMID: 34846884
PubChem CID142478328 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncc(C2CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022287/BDB022287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022287/BDB022287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022287/BDB022287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022287/BDB022287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022287/BDB022287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522284 IC50 1120 nM Low DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522284 IC50 54 nM High DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522284 IC50 54 nM High DOI: 10.7270/Q2320024 1