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US12110286, Example 10f

E3L034700
Internal ID: BDB034700
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034700/BDB034700.sdf
Basic Properties
Compound ID
E3L034700
Internal ID
BDB034700
Molecular formula
C20H18ClN7O2
Molecular weight
423.864000
Exact mass
423.121050
XLogP
2.2613
TPSA
113.6900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 3236.00000000 nM
2 activity record(s) imported
InChIKey
ZZMBFCYXPCQOHY-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CC(O)Cn2cccn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
Aliases
BDBM699530 (preferred) US12110286, Example 10f (source_name) BDBM699530 (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:BDBM699530 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699530 Open - 10.7270/Q2M049Z0
PubChem CID135386037 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CC(O)Cn2cccn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034700/BDB034700.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034700/BDB034700.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034700/BDB034700.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034700/BDB034700.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034700/BDB034700.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699530 IC50 3236 nM Low DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699530 IC50 3311 nM Low DOI: 10.7270/Q2M049Z0 1