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US12110286, Example 7a

E3L034689
Internal ID: BDB034689
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034689/BDB034689.sdf
Basic Properties
Compound ID
E3L034689
Internal ID
BDB034689
Molecular formula
C22H23ClN6O4
Molecular weight
470.917000
Exact mass
470.146931
XLogP
2.5625
TPSA
131.0400
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 813.00000000 nM
2 activity record(s) imported
InChIKey
GFZGYEPLSQZLGU-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1
Aliases
BDBM699519 (preferred) US12110286, Example 7a (source_name) BDBM699519 (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:BDBM699519 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699519 Open - 10.7270/Q2M049Z0
PubChem CID135386373 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034689/BDB034689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034689/BDB034689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034689/BDB034689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034689/BDB034689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034689/BDB034689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699519 IC50 813 nM Moderate DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699519 IC50 1072 nM Low DOI: 10.7270/Q2M049Z0 1