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US12310975, Example 127

E3L037931
Internal ID: BDB037931
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB037931/BDB037931.sdf
Basic Properties
Compound ID
E3L037931
Internal ID
BDB037931
Molecular formula
C50H56ClN9O8
Molecular weight
946.506000
Exact mass
945.394037
XLogP
5.2098
TPSA
200.5600
HBA / HBD
13 / 4
Rotatable bonds
15
Heavy atoms / rings
68 / 9
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
LCAFDBMQDOCANZ-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCCC(COc5ccc(C6CCN(CCC(O)c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)cc5)C4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743618 (preferred) US12310975, Example 127 (source_name) BDBM743618 (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:BDBM743618 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743618 Open - 10.7270/Q28G8R8N
PubChem CID156278380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCCC(COc5ccc(C6CCN(CCC(O)c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)cc5)C4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037931/BDB037931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037931/BDB037931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037931/BDB037931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037931/BDB037931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037931/BDB037931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM743618 IC50 <10 nM Very high DOI: 10.7270/Q28G8R8N 1