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US12110286, Example 3a

E3L034683
Internal ID: BDB034683
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034683/BDB034683.sdf
Basic Properties
Compound ID
E3L034683
Internal ID
BDB034683
Molecular formula
C21H20ClN5O5
Molecular weight
457.874000
Exact mass
457.115296
XLogP
2.9011
TPSA
139.2400
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 617.00000000 nM
2 activity record(s) imported
InChIKey
CLTRSZOLICYTEV-UHFFFAOYSA-N
SMILES
COC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc21
Aliases
BDBM699513 (preferred) US12110286, Example 3a (source_name) BDBM699513 (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:BDBM699513 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699513 Open - 10.7270/Q2M049Z0
PubChem CID135386917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034683/BDB034683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034683/BDB034683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034683/BDB034683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034683/BDB034683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034683/BDB034683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699513 IC50 617 nM Moderate DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699513 IC50 1175 nM Low DOI: 10.7270/Q2M049Z0 1