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BDBM50642749

E3L064928
Internal ID: BDB064928
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064928/BDB064928.sdf
Basic Properties
Compound ID
E3L064928
Internal ID
BDB064928
Molecular formula
C18H16F3N5OS
Molecular weight
407.421000
Exact mass
407.102766
XLogP
4.3345
TPSA
72.7000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
KRMDQIOMACWOQZ-NSHDSACASA-N
SMILES
C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
Aliases
BDBM50642749 (preferred) (S)-N-(3-(1-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)phenyl)-6-(trifluoromethyl)picolinamide (source_name) BDBM50642749 (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:BDBM50642749 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642749 Open - 10.7270/Q2930ZTS PMID: 38181380
PubChem CID139360724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064928/BDB064928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064928/BDB064928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064928/BDB064928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064928/BDB064928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064928/BDB064928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642749 IC50 230 nM Moderate DOI: 10.7270/Q2930ZTS
PMID: 38181380 		1