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US11161839, Example 8e

E3L022263
Internal ID: BDB022263
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022263/BDB022263.sdf
Basic Properties
Compound ID
E3L022263
Internal ID
BDB022263
Molecular formula
C32H34ClN7O2
Molecular weight
584.124000
Exact mass
583.246251
XLogP
5.3302
TPSA
95.5100
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
SKMRNHRIDIAANZ-QFIPXVFZSA-N
SMILES
C#Cc1c(Nc2ccc3c(c2)C(NC(C)(C)c2ncccn2)=CC(=C)N3C)cc(C(=O)N2CCC[C@H]2COC)nc1Cl
Aliases
BDBM522260 (preferred) US11161839, Example 8e (source_name) BDBM522260 (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:BDBM522260 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522260 Open - 10.7270/Q2320024
PubChem CID162679694 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1c(Nc2ccc3c(c2)C(NC(C)(C)c2ncccn2)=CC(=C)N3C)cc(C(=O)N2CCC[C@H]2COC)nc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022263/BDB022263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022263/BDB022263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022263/BDB022263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022263/BDB022263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022263/BDB022263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522260 IC50 28 nM High DOI: 10.7270/Q2320024 1