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BDBM758124

E3L040174
Internal ID: BDB040174
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040174/BDB040174.sdf
Basic Properties
Compound ID
E3L040174
Internal ID
BDB040174
Molecular formula
C28H31F2N5O2
Molecular weight
507.585000
Exact mass
507.244582
XLogP
4.6849
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 39.00000000 nM
1 activity record(s) imported
InChIKey
MQQIDLNNZBREAJ-UHFFFAOYSA-N
SMILES
Cc1cnnn1CC1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)F)C3=O)c2)COC1
Aliases
BDBM758124 (preferred) 4-(difluoromethyl)-2-(3-(3-((5-methyl-1H-1,2,3-triazol-1-yl)methyl)oxetan-3-yl)phenyl)-6-(((1-methylcyclobutyl)amino)methyl) isoindolin-1-one (source_name) BDBM758124 (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:BDBM758124 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758124 Open - 10.7270/Q22N572G
PubChem CID167404383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnnn1CC1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040174/BDB040174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040174/BDB040174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040174/BDB040174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040174/BDB040174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040174/BDB040174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758124 IC50 39 nM High DOI: 10.7270/Q22N572G 1