< Back to small molecule database

US12310975, Example 500

E3L038266
Internal ID: BDB038266
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038266/BDB038266.sdf
Basic Properties
Compound ID
E3L038266
Internal ID
BDB038266
Molecular formula
C44H49ClN10O7
Molecular weight
865.392000
Exact mass
864.347422
XLogP
3.7241
TPSA
191.4100
HBA / HBD
13 / 3
Rotatable bonds
11
Heavy atoms / rings
62 / 9
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
GUJCEDMYSUWZCC-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CC6(CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
Aliases
BDBM743953 (preferred) US12310975, Example 500 (source_name) BDBM743953 (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:BDBM743953 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743953 Open - 10.7270/Q28G8R8N
PubChem CID156293099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CC6(CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038266/BDB038266.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038266/BDB038266.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038266/BDB038266.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038266/BDB038266.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038266/BDB038266.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743953 IC50 <10 nM Very high DOI: 10.7270/Q28G8R8N 1