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US20260008770, Example 19

E3L010931
Internal ID: BDB010931
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB010931/BDB010931.sdf
Basic Properties
Compound ID
E3L010931
Internal ID
BDB010931
Molecular formula
C30H33F3N6O
Molecular weight
550.629000
Exact mass
550.266794
XLogP
5.6969
TPSA
68.8400
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
ZINGCDNHPUPCEW-UZTOHYMASA-N
SMILES
C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cnn(-c4cccc([C@H](c5nncn5C)C5CCC5)c4)c(=O)c3c2)C1
Aliases
BDBM226996 (preferred) US20260008770, Example 19 (source_name) BDBM226996 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM226996 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM226996 Open - 10.7270/Q2377FJ5
PubChem CID178290357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cnn(-c4cccc([C@H](c5nncn5C)C5CCC5)c4)c(=O)c3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010931/BDB010931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010931/BDB010931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010931/BDB010931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010931/BDB010931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010931/BDB010931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM226996 IC50 275 nM Moderate DOI: 10.7270/Q2377FJ5 1