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US20260008770, Example 43

E3L010955
Internal ID: BDB010955
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB010955/BDB010955.sdf
Basic Properties
Compound ID
E3L010955
Internal ID
BDB010955
Molecular formula
C31H36F3N7O
Molecular weight
579.671000
Exact mass
579.293343
XLogP
5.4803
TPSA
80.8700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
NUNUOPMDOOPKNJ-BVSSOPRRSA-N
SMILES
CNC(=O)c1cc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cc3n2)cc(C2(c3nncn3C)CC(C)C2)c1
Aliases
BDBM227020 (preferred) US20260008770, Example 43 (source_name) BDBM227020 (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:BDBM227020 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227020 Open - 10.7270/Q2377FJ5
PubChem CID178290380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cc3n2)cc(C2(c3nncn3C)CC(C)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010955/BDB010955.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010955/BDB010955.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010955/BDB010955.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010955/BDB010955.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010955/BDB010955.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227020 IC50 275 nM Moderate DOI: 10.7270/Q2377FJ5 1