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US20230287003, Example 2a

E3L030749
Internal ID: BDB030749
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030749/BDB030749.sdf
Basic Properties
Compound ID
E3L030749
Internal ID
BDB030749
Molecular formula
C21H18ClN5O4
Molecular weight
439.859000
Exact mass
439.104732
XLogP
3.4833
TPSA
129.2700
HBA / HBD
7 / 3
Rotatable bonds
3
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
MOACILPHMHIEBM-JTQLQIEISA-N
SMILES
C[C@H]1CCOc2c(c3cc(Nc4cc(C(=O)O)nc(Cl)c4C#N)ccc3n(C)c2=O)N1
Aliases
BDBM618500 (preferred) US20230287003, Example 2a (source_name) BDBM618500 (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:BDBM618500 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618500 Open - 10.7270/Q2RJ4PKC
PubChem CID146171977 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCOc2c(c3cc(Nc4cc(C(=O)O)nc(Cl)c4C#N)ccc3n(C)c2=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030749/BDB030749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030749/BDB030749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030749/BDB030749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030749/BDB030749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030749/BDB030749.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618500 IC50 55 nM High DOI: 10.7270/Q2RJ4PKC 1