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US20260008770, Example 4

E3L010916
Internal ID: BDB010916
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB010916/BDB010916.sdf
Basic Properties
Compound ID
E3L010916
Internal ID
BDB010916
Molecular formula
C29H32F3N5S
Molecular weight
539.671000
Exact mass
539.233052
XLogP
7.0585
TPSA
46.8400
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
SVKMDPUWGYVLJR-VURWPYGMSA-N
SMILES
CC1CC(c2cccc(-c3nc4cc(CN5CCC[C@H](C)C5)cc(C(F)(F)F)c4s3)c2)(c2nncn2C)C1
Aliases
BDBM226981 (preferred) US20260008770, Example 4 (source_name) BDBM226981 (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:BDBM226981 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM226981 Open - 10.7270/Q2377FJ5
PubChem CID176895210 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(c2cccc(-c3nc4cc(CN5CCC[C@H](C)C5)cc(C(F)(F)F)c4s3)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010916/BDB010916.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010916/BDB010916.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010916/BDB010916.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010916/BDB010916.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010916/BDB010916.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM226981 IC50 <20 nM High DOI: 10.7270/Q2377FJ5 1