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US20230287003, Example 13j

E3L030833
Internal ID: BDB030833
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030833/BDB030833.sdf
Basic Properties
Compound ID
E3L030833
Internal ID
BDB030833
Molecular formula
C26H27F3N6O3
Molecular weight
528.535000
Exact mass
528.209673
XLogP
3.7970
TPSA
93.5400
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
38 / 7
Activity summary
IC50 unknown 2.51000000 nM
1 activity record(s) imported
InChIKey
MDGCEMQEYUSFBL-LGHDPPOTSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(N5C6CCC5COC6)ncc4F)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
Aliases
BDBM618592 (preferred) US20230287003, Example 13j (source_name) BDBM618592 (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:BDBM618592 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618592 Open - 10.7270/Q2RJ4PKC
PubChem CID155758481 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4nc(N5C6CCC5COC6)ncc4F)ccc31)N[C@@H](C1CC1)C(F)(F)CO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030833/BDB030833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030833/BDB030833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030833/BDB030833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030833/BDB030833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030833/BDB030833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618592 IC50 2.51 nM Very high DOI: 10.7270/Q2RJ4PKC 1