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US11161839, Example 20

E3L022367
Internal ID: BDB022367
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022367/BDB022367.sdf
Basic Properties
Compound ID
E3L022367
Internal ID
BDB022367
Molecular formula
C27H21ClN8O
Molecular weight
508.973000
Exact mass
508.152685
XLogP
5.2273
TPSA
121.4100
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
NNRDVLIPZSCJMF-UHFFFAOYSA-N
SMILES
CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncc(-c2cccnc2)cn1
Aliases
BDBM522365 (preferred) US11161839, Example 20 (source_name) BDBM522365 (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:BDBM522365 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522365 Open - 10.7270/Q2320024
PubChem CID135386249 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(-c2cccnc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022367/BDB022367.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022367/BDB022367.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022367/BDB022367.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022367/BDB022367.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022367/BDB022367.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522365 IC50 35 nM High DOI: 10.7270/Q2320024 1