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BDBM758084

E3L040135
Internal ID: BDB040135
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040135/BDB040135.sdf
Basic Properties
Compound ID
E3L040135
Internal ID
BDB040135
Molecular formula
C25H24F3N5O2
Molecular weight
483.494000
Exact mass
483.188210
XLogP
4.1675
TPSA
73.1400
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 880.00000000 nM
1 activity record(s) imported
InChIKey
CDVQRVOUAZRZOF-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cc(C3CCC3)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM758084 (preferred) 2-[6-cyclobutyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM758084 (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:BDBM758084 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758084 Open - 10.7270/Q22N572G
PubChem CID164869243 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cc(C3CCC3)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040135/BDB040135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040135/BDB040135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040135/BDB040135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040135/BDB040135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040135/BDB040135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758084 IC50 880 nM Moderate DOI: 10.7270/Q22N572G 1