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US11161839, Example 1u

E3L022239
Internal ID: BDB022239
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022239/BDB022239.sdf
Basic Properties
Compound ID
E3L022239
Internal ID
BDB022239
Molecular formula
C25H23ClN8O2
Molecular weight
502.966000
Exact mass
502.163250
XLogP
3.6990
TPSA
137.6200
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 31.00000000 nM
2 activity record(s) imported
InChIKey
JXBIQVFMBICIEJ-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc(Nc2ccc3c(c2)c(NC(C)(C)c2ncccn2)cc(=O)n3C)c(C#N)c(Cl)n1
Aliases
BDBM522236 (preferred) US11161839, Example 1u (source_name) BDBM522236 (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:BDBM522236 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522236 Open - 10.7270/Q2320024
PubChem CID135385340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(Nc2ccc3c(c2)c(NC(C)(C)c2ncccn2)cc(=O)n3C)c(C#N)c(Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022239/BDB022239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022239/BDB022239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022239/BDB022239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022239/BDB022239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022239/BDB022239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522236 IC50 31 nM High DOI: 10.7270/Q2320024 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522236 IC50 36 nM High DOI: 10.7270/Q2320024 1