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BDBM695956

E3L034572
Internal ID: BDB034572
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB034572/BDB034572.sdf
Basic Properties
Compound ID
E3L034572
Internal ID
BDB034572
Molecular formula
C21H18F5N5O
Molecular weight
451.399000
Exact mass
451.143151
XLogP
4.3908
TPSA
72.7000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 260.00000000 nM
1 activity record(s) imported
InChIKey
AUGPUSWHUWZJRQ-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC(F)(F)C1
Aliases
BDBM695956 (preferred) N-(3-(3,3-difluoro-1-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)cyclobutyl)phenyl)-6-(trifluoromethyl)picolinamide (source_name) BDBM695956 (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:BDBM695956 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM695956 Open - 10.7270/Q2377F6P
PubChem CID164869489 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC(F)(F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034572/BDB034572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034572/BDB034572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034572/BDB034572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034572/BDB034572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034572/BDB034572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM695956 IC50 260 nM Moderate DOI: 10.7270/Q2377F6P 1