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US11161839, Example 26d

E3L022382
Internal ID: BDB022382
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022382/BDB022382.sdf
Basic Properties
Compound ID
E3L022382
Internal ID
BDB022382
Molecular formula
C27H29ClF2N8O
Molecular weight
555.033000
Exact mass
554.212092
XLogP
5.5602
TPSA
100.8600
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 501.00000000 nM
1 activity record(s) imported
InChIKey
LGLBRTFIULPKIU-TZHYSIJRSA-N
SMILES
CCC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c(N[C@H](C)c3ncccn3)cc(=O)n4C)n2)CCC1(F)F
Aliases
BDBM522381 (preferred) US11161839, Example 26d (source_name) BDBM522381 (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:BDBM522381 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522381 Open - 10.7270/Q2320024
PubChem CID162679700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c(N[C@H](C)c3ncccn3)cc(=O)n4C)n2)CCC1(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022382/BDB022382.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022382/BDB022382.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022382/BDB022382.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022382/BDB022382.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022382/BDB022382.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522381 IC50 501 nM Moderate DOI: 10.7270/Q2320024 1