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US20260008770, Example 24

E3L010936
Internal ID: BDB010936
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB010936/BDB010936.sdf
Basic Properties
Compound ID
E3L010936
Internal ID
BDB010936
Molecular formula
C31H37F2N5O2
Molecular weight
549.666000
Exact mass
549.291532
XLogP
5.8896
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
PSTSSOWGKKCETJ-UGBVZGCJSA-N
SMILES
CC1CC(c2cccc(NC(=O)c3cc(CN4CCC[C@H](C)C4)cc4c3OCCC4(F)F)c2)(c2nncn2C)C1
Aliases
BDBM227001 (preferred) US20260008770, Example 24 (source_name) BDBM227001 (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:BDBM227001 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227001 Open - 10.7270/Q2377FJ5
PubChem CID178290362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(c2cccc(NC(=O)c3cc(CN4CCC[C@H](C)C4)cc4c3OCCC4(F)F)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010936/BDB010936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010936/BDB010936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010936/BDB010936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010936/BDB010936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010936/BDB010936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227001 IC50 <20 nM High DOI: 10.7270/Q2377FJ5 1