< Back to small molecule database

US12310975, Example 358

E3L038129
Internal ID: BDB038129
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038129/BDB038129.sdf
Basic Properties
Compound ID
E3L038129
Internal ID
BDB038129
Molecular formula
C42H51ClN10O7
Molecular weight
843.386000
Exact mass
842.363072
XLogP
3.2111
TPSA
192.3600
HBA / HBD
13 / 4
Rotatable bonds
13
Heavy atoms / rings
60 / 7
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
XCXVNBVCEHYPHC-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6ccc(C(=O)NC7CCC(=O)NC7=O)c(OC(C)C)c6)CC5)CC4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743816 (preferred) US12310975, Example 358 (source_name) BDBM743816 (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:BDBM743816 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743816 Open - 10.7270/Q28G8R8N
PubChem CID176370923 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6ccc(C(=O)NC7CCC(=O)NC7=O)c(OC(C)C)c6)CC5)CC4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038129/BDB038129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038129/BDB038129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038129/BDB038129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038129/BDB038129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038129/BDB038129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM743816 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1