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US20230287003, Example 8d

E3L030784
Internal ID: BDB030784
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030784/BDB030784.sdf
Basic Properties
Compound ID
E3L030784
Internal ID
BDB030784
Molecular formula
C26H30ClN7O4
Molecular weight
540.024000
Exact mass
539.204780
XLogP
3.0009
TPSA
121.6900
HBA / HBD
9 / 2
Rotatable bonds
4
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 166.00000000 nM
1 activity record(s) imported
InChIKey
NHOSQUKEKAJEBF-AWEZNQCLSA-N
SMILES
C[C@H]1COC(=O)c2c(c3cc(Nc4nc(N5CCC(C(=O)N(C)C)CC5)ncc4Cl)ccc3n(C)c2=O)N1
Aliases
BDBM618537 (preferred) US20230287003, Example 8d (source_name) BDBM618537 (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:BDBM618537 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618537 Open - 10.7270/Q2RJ4PKC
PubChem CID146189143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1COC(=O)c2c(c3cc(Nc4nc(N5CCC(C(=O)N(C)C)CC5)ncc4Cl)ccc3n(C)c2=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030784/BDB030784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030784/BDB030784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030784/BDB030784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030784/BDB030784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030784/BDB030784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618537 IC50 166 nM Moderate DOI: 10.7270/Q2RJ4PKC 1