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BDBM50646123

E3L065046
Internal ID: BDB065046
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB065046/BDB065046.sdf
Basic Properties
Compound ID
E3L065046
Internal ID
BDB065046
Molecular formula
C19H17F3N2O3
Molecular weight
378.350000
Exact mass
378.119127
XLogP
3.7959
TPSA
71.1900
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 8200.00000000 nM
1 activity record(s) imported
InChIKey
KEOPXKYXXMEWQZ-SFHVURJKSA-N
SMILES
O=C1NCC[C@@](c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)(C2CC2)O1
Aliases
BDBM50646123 (preferred) (6S)-6-cyclopropyl-6-[3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]phenyl]-1,3-oxazinan-2-one (source_name) BDBM50646123 (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:BDBM50646123 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646123 Open - 10.7270/Q2VQ37CK PMID: 39132828
PubChem CID177377729 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCC[C@@](c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)(C2CC2)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065046/BDB065046.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065046/BDB065046.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065046/BDB065046.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065046/BDB065046.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065046/BDB065046.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50646123 IC50 8200 nM Low DOI: 10.7270/Q2VQ37CK
PMID: 39132828 		1