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US12310975, Example 205

E3L037983
Internal ID: BDB037983
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB037983/BDB037983.sdf
Basic Properties
Compound ID
E3L037983
Internal ID
BDB037983
Molecular formula
C41H42ClN11O5
Molecular weight
804.312000
Exact mass
803.305891
XLogP
3.5658
TPSA
170.9000
HBA / HBD
12 / 2
Rotatable bonds
8
Heavy atoms / rings
58 / 9
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
CGAILYSYZOMPQM-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc3cc(Nc4nc(N5CCC(CN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ncc4Cl)ccc3n(C)c2=O)cn1
Aliases
BDBM743670 (preferred) US12310975, Example 205 (source_name) BDBM743670 (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:BDBM743670 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743670 Open - 10.7270/Q28G8R8N
PubChem CID176370915 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc3cc(Nc4nc(N5CCC(CN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ncc4Cl)ccc3n(C)c2=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037983/BDB037983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037983/BDB037983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037983/BDB037983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037983/BDB037983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037983/BDB037983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM743670 IC50 >100 nM Uncertain DOI: 10.7270/Q28G8R8N 1