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US11161839, Example 25a

E3L022378
Internal ID: BDB022378
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022378/BDB022378.sdf
Basic Properties
Compound ID
E3L022378
Internal ID
BDB022378
Molecular formula
C27H30ClF2N9O
Molecular weight
570.048000
Exact mass
569.222991
XLogP
4.9852
TPSA
113.7500
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 186.00000000 nM
1 activity record(s) imported
InChIKey
VFZCYSUMYUKYSK-IYBDPMFKSA-N
SMILES
C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c(NC(C)(C)c3ncccn3)nc(=O)n4C)n2)C[C@H](C)C1(F)F
Aliases
BDBM522377 (preferred) US11161839, Example 25a (source_name) BDBM522377 (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:BDBM522377 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522377 Open - 10.7270/Q2320024
PubChem CID142478235 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c(NC(C)(C)c3ncccn3)nc(=O)n4C)n2)C[C@H](C)C1(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022378/BDB022378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022378/BDB022378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022378/BDB022378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022378/BDB022378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022378/BDB022378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522377 IC50 186 nM Moderate DOI: 10.7270/Q2320024 1