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US12310975, Example 163

E3L037950
Internal ID: BDB037950
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB037950/BDB037950.sdf
Basic Properties
Compound ID
E3L037950
Internal ID
BDB037950
Molecular formula
C40H40ClN9O8
Molecular weight
810.268000
Exact mass
809.268837
XLogP
2.6597
TPSA
196.4500
HBA / HBD
13 / 2
Rotatable bonds
9
Heavy atoms / rings
58 / 8
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
VPABGUUWHBCZCG-UHFFFAOYSA-N
SMILES
CC(=O)COc1cc2cc(Nc3nc(N4CCN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743637 (preferred) US12310975, Example 163 (source_name) BDBM743637 (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:BDBM743637 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743637 Open - 10.7270/Q28G8R8N
PubChem CID156292654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)COc1cc2cc(Nc3nc(N4CCN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037950/BDB037950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037950/BDB037950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037950/BDB037950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037950/BDB037950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037950/BDB037950.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM743637 IC50 30 nM High DOI: 10.7270/Q28G8R8N 1