< Back to small molecule database

US12310975, Example 237

E3L038015
Internal ID: BDB038015
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038015/BDB038015.sdf
Basic Properties
Compound ID
E3L038015
Internal ID
BDB038015
Molecular formula
C36H35ClN8O8
Molecular weight
743.177000
Exact mass
742.226638
XLogP
2.5469
TPSA
194.1600
HBA / HBD
12 / 3
Rotatable bonds
10
Heavy atoms / rings
53 / 7
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
NWTUVDYZMHZKRQ-JDEXWRGDSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCC[C@H](COc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743702 (preferred) US12310975, Example 237 (source_name) BDBM743702 (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:BDBM743702 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743702 Open - 10.7270/Q28G8R8N
PubChem CID156729540 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCC[C@H](COc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038015/BDB038015.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038015/BDB038015.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038015/BDB038015.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038015/BDB038015.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038015/BDB038015.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743702 IC50 30 nM High DOI: 10.7270/Q28G8R8N 1