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US11161839, Example 12c

E3L022319
Internal ID: BDB022319
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022319/BDB022319.sdf
Basic Properties
Compound ID
E3L022319
Internal ID
BDB022319
Molecular formula
C29H35ClN10O3
Molecular weight
607.119000
Exact mass
606.258213
XLogP
3.5709
TPSA
143.2900
HBA / HBD
11 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
FBKUCWHORXEJKA-UHFFFAOYSA-N
SMILES
COc1cc(Nc2nc(N3CCC(C(=O)N(C)C)CC3)ncc2Cl)cc2c(NC(C)(C)c3ncccn3)nc(=O)n(C)c12
Aliases
BDBM522316 (preferred) US11161839, Example 12c (source_name) BDBM522316 (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:BDBM522316 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522316 Open - 10.7270/Q2320024
PubChem CID162679696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2nc(N3CCC(C(=O)N(C)C)CC3)ncc2Cl)cc2c(NC(C)(C)c3ncccn3)nc(=O)n(C)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022319/BDB022319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022319/BDB022319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022319/BDB022319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022319/BDB022319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022319/BDB022319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522316 IC50 525 nM Moderate DOI: 10.7270/Q2320024 1