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US20260008770, Example 50

E3L010962
Internal ID: BDB010962
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB010962/BDB010962.sdf
Basic Properties
Compound ID
E3L010962
Internal ID
BDB010962
Molecular formula
C30H32F4N6O
Molecular weight
568.619000
Exact mass
568.257373
XLogP
5.7736
TPSA
61.0000
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
41 / 7
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
JCZTWSDZUXRPRU-LWAJAQLZSA-N
SMILES
Cn1cnnc1C(F)C1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C6CC6)C5)cc4n3)c2)COC1
Aliases
BDBM227027 (preferred) US20260008770, Example 50 (source_name) BDBM227027 (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:BDBM227027 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227027 Open - 10.7270/Q2377FJ5
PubChem CID178290387 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C(F)C1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C6CC6)C5)cc4n3)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010962/BDB010962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010962/BDB010962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010962/BDB010962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010962/BDB010962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010962/BDB010962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227027 IC50 <20 nM High DOI: 10.7270/Q2377FJ5 1