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US20260008770, Example 12

E3L010924
Internal ID: BDB010924
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB010924/BDB010924.sdf
Basic Properties
Compound ID
E3L010924
Internal ID
BDB010924
Molecular formula
C31H34F3N5O
Molecular weight
549.641000
Exact mass
549.271545
XLogP
6.0859
TPSA
55.9500
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
ZARBXSIAQDSGEZ-UGBVZGCJSA-N
SMILES
CC1CC(c2cccc(-n3cc(C(F)(F)F)c4ccc(CN5CCC[C@H](C)C5)cc4c3=O)c2)(c2nncn2C)C1
Aliases
BDBM226989 (preferred) US20260008770, Example 12 (source_name) BDBM226989 (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:BDBM226989 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM226989 Open - 10.7270/Q2377FJ5
PubChem CID178290351 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(c2cccc(-n3cc(C(F)(F)F)c4ccc(CN5CCC[C@H](C)C5)cc4c3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010924/BDB010924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010924/BDB010924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010924/BDB010924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010924/BDB010924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010924/BDB010924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM226989 IC50 <20 nM High DOI: 10.7270/Q2377FJ5 1