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BDBM50581859

E3L061410
Internal ID: BDB061410
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB061410/BDB061410.sdf
Basic Properties
Compound ID
E3L061410
Internal ID
BDB061410
Molecular formula
C31N3O+
Molecular weight
430.361000
Exact mass
430.003588
XLogP
1.1641
TPSA
34.4100
HBA / HBD
2 / 0
Rotatable bonds
19
Heavy atoms / rings
35 / 0
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
HVDZJLQXPAWSBD-UHFFFAOYSA-N
SMILES
[C]C([C])=[C][C][C]/C([C])=[C]/[C][C]/C([C])=[C]/[C][C]/C([C])=[C]/C(=O)[N][C][C][C][N+]([C])([C])[C][C][C][C]N([C])[C]
Aliases
BDBM50581859 (preferred) BDBM50581859 (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:BDBM50581859 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581859 Open - 10.1021/acs.jnatprod.1c00367 PMID: 34038132
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]C([C])=[C][C][C]/C([C])=[C]/[C][C]/C([C])=[C]/[C][C]/C([C])=[C]/C(=O)[N][C][C][C][N+]([C])([C])[C][C][C][C]N([C])[C] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061410/BDB061410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061410/BDB061410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061410/BDB061410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061410/BDB061410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061410/BDB061410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50581859 IC50 6500 nM Low DOI: 10.1021/acs.jnatprod.1c00367
PMID: 34038132 		1