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BDBM757861

E3L039927
Internal ID: BDB039927
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB039927/BDB039927.sdf
Basic Properties
Compound ID
E3L039927
Internal ID
BDB039927
Molecular formula
C25H24F3N5O2
Molecular weight
483.494000
Exact mass
483.188210
XLogP
3.5394
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
PUUKGYQKIPBKQB-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5CCN5)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM757861 (preferred) (+-)-6-(azetidin-2-yl)-2-(3-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-4-(trifluoromethyl)isoindolin-1-one formate (source_name) BDBM757861 (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:BDBM757861 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757861 Open - 10.7270/Q22N572G
PubChem CID164869143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5CCN5)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039927/BDB039927.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039927/BDB039927.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039927/BDB039927.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039927/BDB039927.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039927/BDB039927.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM757861 IC50 320 nM Moderate DOI: 10.7270/Q22N572G 1