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BDBM758291

E3L040338
Internal ID: BDB040338
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040338/BDB040338.sdf
Basic Properties
Compound ID
E3L040338
Internal ID
BDB040338
Molecular formula
C31H34F3N5O2
Molecular weight
565.640000
Exact mass
565.266460
XLogP
5.4146
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
LSHXJJQXSCBOSX-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cc(C3CC3)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM758291 (preferred) 2-(3-cyclopropyl-5-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-6-(((1-methylcyclobutyl)amino)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758291 (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:BDBM758291 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758291 Open - 10.7270/Q22N572G
PubChem CID164869236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cc(C3CC3)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040338/BDB040338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040338/BDB040338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040338/BDB040338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040338/BDB040338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040338/BDB040338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758291 IC50 15 nM High DOI: 10.7270/Q22N572G 1