< Back to small molecule database

US12310975, Example 493

E3L038259
Internal ID: BDB038259
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038259/BDB038259.sdf
Basic Properties
Compound ID
E3L038259
Internal ID
BDB038259
Molecular formula
C43H50ClN9O7
Molecular weight
840.382000
Exact mass
839.352173
XLogP
4.5238
TPSA
184.2300
HBA / HBD
12 / 3
Rotatable bonds
10
Heavy atoms / rings
60 / 9
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
WDPCVBDYYXSZAT-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(OC5CC6(CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)ncc3Cl)ccc21
Aliases
BDBM743946 (preferred) US12310975, Example 493 (source_name) BDBM743946 (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:BDBM743946 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743946 Open - 10.7270/Q28G8R8N
PubChem CID156292370 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(N4CCC(OC5CC6(CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038259/BDB038259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038259/BDB038259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038259/BDB038259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038259/BDB038259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038259/BDB038259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743946 IC50 30 nM High DOI: 10.7270/Q28G8R8N 1