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US20230287003, Example 10a

E3L062317
Internal ID: BDB062317
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062317/BDB062317.sdf
Basic Properties
Compound ID
E3L062317
Internal ID
BDB062317
Molecular formula
C20H18ClN5O
Molecular weight
379.851000
Exact mass
379.119988
XLogP
3.9488
TPSA
82.7400
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 2100.00000000 nM
1 activity record(s) imported
InChIKey
MAWKLVJDUIOOTD-UHFFFAOYSA-N
SMILES
CC1CCc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
Aliases
BDBM50597119 (preferred) US20230287003, Example 10a (source_name) BDBM50597119 (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:BDBM50597119 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50597119 Open - 10.7270/Q2WQ07TK PMID: 35657291
PubChem CID146189007 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062317/BDB062317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062317/BDB062317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062317/BDB062317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062317/BDB062317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062317/BDB062317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597119 IC50 2100 nM Low DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1