< Back to small molecule database

US12110286, Example 23d

E3L034753
Internal ID: BDB034753
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034753/BDB034753.sdf
Basic Properties
Compound ID
E3L034753
Internal ID
BDB034753
Molecular formula
C21H22ClN5O2S
Molecular weight
443.960000
Exact mass
443.118274
XLogP
4.4165
TPSA
84.9700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 2399.00000000 nM
1 activity record(s) imported
InChIKey
OHZRYWQNRCTWCI-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(-c4cccs4)ncc3Cl)ccc21
Aliases
BDBM699602 (preferred) US12110286, Example 23d (source_name) BDBM699602 (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:BDBM699602 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699602 Open - 10.7270/Q2M049Z0
PubChem CID135386749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(-c4cccs4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034753/BDB034753.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034753/BDB034753.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034753/BDB034753.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034753/BDB034753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034753/BDB034753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699602 IC50 2399 nM Low DOI: 10.7270/Q2M049Z0 1