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US20260008770, Example 32

E3L010944
Internal ID: BDB010944
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB010944/BDB010944.sdf
Basic Properties
Compound ID
E3L010944
Internal ID
BDB010944
Molecular formula
C30H31F3N6
Molecular weight
532.614000
Exact mass
532.256230
XLogP
5.7340
TPSA
51.7700
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
GEHMCZWGMBWWIN-JPZAJBPPSA-N
SMILES
C#CC1CC(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cc4n3)c2)(c2nncn2C)C1
Aliases
BDBM227009 (preferred) US20260008770, Example 32 (source_name) BDBM227009 (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:BDBM227009 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227009 Open - 10.7270/Q2377FJ5
PubChem CID178290369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CC1CC(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cc4n3)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010944/BDB010944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010944/BDB010944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010944/BDB010944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010944/BDB010944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010944/BDB010944.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227009 IC50 <20 nM High DOI: 10.7270/Q2377FJ5 1