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US11161839, Example 10d

E3L022286
Internal ID: BDB022286
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022286/BDB022286.sdf
Basic Properties
Compound ID
E3L022286
Internal ID
BDB022286
Molecular formula
C27H24ClF3N8O2
Molecular weight
584.990000
Exact mass
584.166284
XLogP
4.9328
TPSA
120.9900
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 47.00000000 nM
1 activity record(s) imported
InChIKey
XGXBYETVRJAMPP-UHFFFAOYSA-N
SMILES
CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncc(N2CCOC(C(F)(F)F)C2)cn1
Aliases
BDBM522283 (preferred) US11161839, Example 10d (source_name) BDBM522283 (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:BDBM522283 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522283 Open - 10.7270/Q2320024
PubChem CID135386664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncc(N2CCOC(C(F)(F)F)C2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022286/BDB022286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022286/BDB022286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022286/BDB022286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022286/BDB022286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022286/BDB022286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522283 IC50 47 nM High DOI: 10.7270/Q2320024 1