< Back to small molecule database

US20260008770, Example 18

E3L010930
Internal ID: BDB010930
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB010930/BDB010930.sdf
Basic Properties
Compound ID
E3L010930
Internal ID
BDB010930
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 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
ZINGCDNHPUPCEW-PPHZAIPVSA-N
SMILES
C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cnn(-c4cccc([C@@H](c5nncn5C)C5CCC5)c4)c(=O)c3c2)C1
Aliases
BDBM226995 (preferred) US20260008770, Example 18 (source_name) BDBM226995 (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:BDBM226995 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM226995 Open - 10.7270/Q2377FJ5
PubChem CID178290356 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/BDB010930/BDB010930.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010930/BDB010930.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010930/BDB010930.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010930/BDB010930.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010930/BDB010930.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM226995 IC50 >1000 nM Moderate DOI: 10.7270/Q2377FJ5 1