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US12110286, Example 1f

E3L034669
Internal ID: BDB034669
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034669/BDB034669.sdf
Basic Properties
Compound ID
E3L034669
Internal ID
BDB034669
Molecular formula
C16H13ClN6O2
Molecular weight
356.773000
Exact mass
356.078851
XLogP
1.8899
TPSA
115.6000
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 1445.00000000 nM
2 activity record(s) imported
InChIKey
CXLHWVWLOJZWDY-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc(Nc2ccc3c(c2)[nH]c(=O)n3C)c(C#N)c(Cl)n1
Aliases
BDBM699495 (preferred) US12110286, Example 1f (source_name) BDBM699495 (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:BDBM699495 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699495 Open - 10.7270/Q2M049Z0
PubChem CID142478738 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(Nc2ccc3c(c2)[nH]c(=O)n3C)c(C#N)c(Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034669/BDB034669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034669/BDB034669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034669/BDB034669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034669/BDB034669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034669/BDB034669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699495 IC50 1445 nM Low DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699495 IC50 2570 nM Low DOI: 10.7270/Q2M049Z0 1