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US20260008770, Example 89

E3L011001
Internal ID: BDB011001
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB011001/BDB011001.sdf
Basic Properties
Compound ID
E3L011001
Internal ID
BDB011001
Molecular formula
C29H33F3N6O
Molecular weight
538.618000
Exact mass
538.266794
XLogP
5.2356
TPSA
72.0000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
NKIZHTOKYRMNBS-NIPITBOXSA-N
SMILES
CC1CC(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@@](C)(O)C5)cc4n3)c2)(c2nncn2C)C1
Aliases
BDBM227066 (preferred) US20260008770, Example 89 (source_name) BDBM227066 (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:BDBM227066 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227066 Open - 10.7270/Q2377FJ5
PubChem CID178290419 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@@](C)(O)C5)cc4n3)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011001/BDB011001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011001/BDB011001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011001/BDB011001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011001/BDB011001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011001/BDB011001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227066 IC50 275 nM Moderate DOI: 10.7270/Q2377FJ5 1