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BDBM50642852

E3L064950
Internal ID: BDB064950
Activity data available Local docking-ready structure
Dock with P22681 Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064950/BDB064950.sdf
Basic Properties
Compound ID
E3L064950
Internal ID
BDB064950
Molecular formula
C19H17F3N4O
Molecular weight
374.366000
Exact mass
374.135446
XLogP
3.6592
TPSA
63.5700
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 340.00000000 nM
2 activity record(s) imported
InChIKey
BFYHDEOJHPSHNZ-UHFFFAOYSA-N
SMILES
Cn1cnnc1C1(c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)CCC1
Aliases
BDBM50642852 (preferred) 3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1H-pyridin-2-one (source_name) BDBM50642852 (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:BDBM50642852 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:BDBM50642852 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642852 Open - 10.7270/Q2GM8CXV PMID: 38227216
PubChem CID177382150 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C1(c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064950/BDB064950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064950/BDB064950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064950/BDB064950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064950/BDB064950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064950/BDB064950.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL
P22681
E3 ligase component 		BindingDB:BDBM50642852 IC50 2200 nM Low DOI: 10.7270/Q2GM8CXV
PMID: 38227216 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642852 IC50 340 nM Moderate DOI: 10.7270/Q2GM8CXV
PMID: 38227216 		1