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US20260008770, Example 13

E3L010925
Internal ID: BDB010925
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB010925/BDB010925.sdf
Basic Properties
Compound ID
E3L010925
Internal ID
BDB010925
Molecular formula
C29H31F3N6O2
Molecular weight
552.601000
Exact mass
552.246059
XLogP
4.2756
TPSA
78.0700
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 750.00000000 nM
1 activity record(s) imported
InChIKey
QNJRIMJMJIVSOQ-IBGZPJMESA-N
SMILES
C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cnn(-c4cccc(C5(Cc6nncn6C)COC5)c4)c(=O)c3c2)C1
Aliases
BDBM226990 (preferred) US20260008770, Example 13 (source_name) BDBM226990 (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:BDBM226990 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM226990 Open - 10.7270/Q2377FJ5
PubChem CID178290352 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(C5(Cc6nncn6C)COC5)c4)c(=O)c3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010925/BDB010925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010925/BDB010925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010925/BDB010925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010925/BDB010925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010925/BDB010925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM226990 IC50 750 nM Moderate DOI: 10.7270/Q2377FJ5 1