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US12110286, Example 18a

E3L034721
Internal ID: BDB034721
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034721/BDB034721.sdf
Basic Properties
Compound ID
E3L034721
Internal ID
BDB034721
Molecular formula
C20H20ClN5O2
Molecular weight
397.866000
Exact mass
397.130553
XLogP
3.3088
TPSA
95.8700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1259.00000000 nM
1 activity record(s) imported
InChIKey
WPPOKDVYMVEPMW-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC2(O)CCC2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
Aliases
BDBM699560 (preferred) US12110286, Example 18a (source_name) BDBM699560 (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:BDBM699560 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699560 Open - 10.7270/Q2M049Z0
PubChem CID135386968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CCC2(O)CCC2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034721/BDB034721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034721/BDB034721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034721/BDB034721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034721/BDB034721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034721/BDB034721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699560 IC50 1259 nM Low DOI: 10.7270/Q2M049Z0 1