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BDBM50642844

E3L064942
Internal ID: BDB064942
Activity data available Local docking-ready structure
Dock with P22681 Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064942/BDB064942.sdf
Basic Properties
Compound ID
E3L064942
Internal ID
BDB064942
Molecular formula
C20H19F3N4O
Molecular weight
388.393000
Exact mass
388.151096
XLogP
4.1212
TPSA
63.5700
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 59.00000000 nM
2 activity record(s) imported
InChIKey
RZWDFGBPPKSYAC-QGZVFWFLSA-N
SMILES
Cn1cnnc1[C@@H](c1cccc(-c2cc(C(F)(F)F)c[nH]c2=O)c1)C1CCC1
Aliases
BDBM50642844 (preferred) 3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyridin-2-one (source_name) BDBM50642844 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P22681 CBL;CBL2;RNF55
E3 ubiquitin-protein ligase CBL		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50642844 medium
; target=E3 ubiquitin-protein ligase CBL
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50642844 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642844 Open - 10.7270/Q2GM8CXV PMID: 38227216
PubChem CID177382142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@@H](c1cccc(-c2cc(C(F)(F)F)c[nH]c2=O)c1)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064942/BDB064942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064942/BDB064942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064942/BDB064942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064942/BDB064942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064942/BDB064942.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL
P22681
E3 ligase component 		BindingDB:BDBM50642844 IC50 410 nM Moderate DOI: 10.7270/Q2GM8CXV
PMID: 38227216 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642844 IC50 59 nM High DOI: 10.7270/Q2GM8CXV
PMID: 38227216 		1