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US12110286, Example 1b

E3L034665
Internal ID: BDB034665
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034665/BDB034665.sdf
Basic Properties
Compound ID
E3L034665
Internal ID
BDB034665
Molecular formula
C20H22ClN5O2
Molecular weight
399.882000
Exact mass
399.146203
XLogP
3.4731
TPSA
95.8700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 813.00000000 nM
1 activity record(s) imported
InChIKey
NJYXMUGNNCVJPP-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)c(C#N)c(Cl)n1
Aliases
BDBM699355 (preferred) US12110286, Example 1b (source_name) BDBM699355 (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:BDBM699355 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699355 Open - 10.7270/Q2M049Z0
PubChem CID135386016 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)c(C#N)c(Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034665/BDB034665.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034665/BDB034665.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034665/BDB034665.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034665/BDB034665.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034665/BDB034665.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699355 IC50 813 nM Moderate DOI: 10.7270/Q2M049Z0 1