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US12110286, Example 1c

E3L034666
Internal ID: BDB034666
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034666/BDB034666.sdf
Basic Properties
Compound ID
E3L034666
Internal ID
BDB034666
Molecular formula
C16H12ClN5O3
Molecular weight
357.757000
Exact mass
357.062867
XLogP
2.2389
TPSA
112.9400
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 832.00000000 nM
2 activity record(s) imported
InChIKey
BLIIEYVTMWKEGG-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(C)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21
Aliases
BDBM699392 (preferred) US12110286, Example 1c (source_name) BDBM699392 (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:BDBM699392 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699392 Open - 10.7270/Q2M049Z0
PubChem CID135386853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(C)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034666/BDB034666.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034666/BDB034666.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034666/BDB034666.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034666/BDB034666.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034666/BDB034666.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699392 IC50 891 nM Moderate DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699392 IC50 832 nM Moderate DOI: 10.7270/Q2M049Z0 1