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BDBM50581864

E3L061415
Internal ID: BDB061415
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB061415/BDB061415.sdf
Basic Properties
Compound ID
E3L061415
Internal ID
BDB061415
Molecular formula
C36N4O3+2
Molecular weight
536.421000
Exact mass
535.995943
XLogP
0.4885
TPSA
79.7700
HBA / HBD
3 / 0
Rotatable bonds
24
Heavy atoms / rings
43 / 0
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
MGWKTQPCVYPLBQ-UHFFFAOYSA-N
SMILES
[C]C(=O)O[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])[C][C][C][N])C(=[C])[C][C][C]=C([C])[C]
Aliases
BDBM50581864 (preferred) BDBM50581864 (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:BDBM50581864 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581864 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(=O)O[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])[C][C][C][N])C(=[C])[C][C][C]=C([C])[C] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061415/BDB061415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061415/BDB061415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061415/BDB061415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061415/BDB061415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061415/BDB061415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50581864 IC50 6500 nM Low DOI: 10.1021/acs.jnatprod.1c00367
PMID: 34038132 		1