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US12110286, Example 7d

E3L034692
Internal ID: BDB034692
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034692/BDB034692.sdf
Basic Properties
Compound ID
E3L034692
Internal ID
BDB034692
Molecular formula
C20H22ClN7O2
Molecular weight
427.896000
Exact mass
427.152351
XLogP
1.8321
TPSA
107.9800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 3162.00000000 nM
1 activity record(s) imported
InChIKey
GASXNGUJPPDXOG-UHFFFAOYSA-N
SMILES
CN(C)CCNC(=O)c1cc(Nc2ccc3c(c2)n(C)c(=O)n3C)c(C#N)c(Cl)n1
Aliases
BDBM699522 (preferred) US12110286, Example 7d (source_name) BDBM699522 (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:BDBM699522 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699522 Open - 10.7270/Q2M049Z0
PubChem CID135386077 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCNC(=O)c1cc(Nc2ccc3c(c2)n(C)c(=O)n3C)c(C#N)c(Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034692/BDB034692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034692/BDB034692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034692/BDB034692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034692/BDB034692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034692/BDB034692.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699522 IC50 3162 nM Low DOI: 10.7270/Q2M049Z0 1