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US20260008770, Example 1

E3L010914
Internal ID: BDB010914
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB010914/BDB010914.sdf
Basic Properties
Compound ID
E3L010914
Internal ID
BDB010914
Molecular formula
C29H31F4N5O
Molecular weight
541.593000
Exact mass
541.246473
XLogP
5.2966
TPSA
54.2600
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
TTWIHSOCJMMFFD-FKUMYKMDSA-N
SMILES
CC1CC(c2cccc(N3CCc4c(cc(CN5CC[C@H](F)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM226947 (preferred) US20260008770, Example 1 (source_name) BDBM226947 (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:BDBM226947 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM226947 Open - 10.7270/Q2377FJ5
PubChem CID176004041 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(c2cccc(N3CCc4c(cc(CN5CC[C@H](F)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010914/BDB010914.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010914/BDB010914.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010914/BDB010914.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010914/BDB010914.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010914/BDB010914.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM226947 IC50 275 nM Moderate DOI: 10.7270/Q2377FJ5 1