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BDBM758309

E3L040355
Internal ID: BDB040355
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040355/BDB040355.sdf
Basic Properties
Compound ID
E3L040355
Internal ID
BDB040355
Molecular formula
C26H27F3N6O3
Molecular weight
528.535000
Exact mass
528.209673
XLogP
3.1251
TPSA
85.6100
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 3300.00000000 nM
1 activity record(s) imported
InChIKey
GJLFIUMYSVMYQI-MRXNPFEDSA-N
SMILES
C[C@@H]1COCCN1c1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
Aliases
BDBM758309 (preferred) (R)-2-(4-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)-6-(3-methylmorpholino)pyridin-2-yl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758309 (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:BDBM758309 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758309 Open - 10.7270/Q22N572G
PubChem CID167404240 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1COCCN1c1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040355/BDB040355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040355/BDB040355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040355/BDB040355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040355/BDB040355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040355/BDB040355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758309 IC50 3300 nM Low DOI: 10.7270/Q22N572G 1