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BDBM696008

E3L034623
Internal ID: BDB034623
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB034623/BDB034623.sdf
Basic Properties
Compound ID
E3L034623
Internal ID
BDB034623
Molecular formula
C22H22F3N5O3
Molecular weight
461.444000
Exact mass
461.167474
XLogP
2.5267
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
HBSHDVMPFPMLLS-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CCO)cc(C(F)(F)F)n3)c2)COC1
Aliases
BDBM696008 (preferred) 4-(2-hydroxyethyl)-N-(3-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-6-(trifluoromethyl)-picolinamide (source_name) BDBM696008 (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:BDBM696008 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM696008 Open - 10.7270/Q2377F6P
PubChem CID164869488 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CCO)cc(C(F)(F)F)n3)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034623/BDB034623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034623/BDB034623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034623/BDB034623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034623/BDB034623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034623/BDB034623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM696008 IC50 150 nM Moderate DOI: 10.7270/Q2377F6P 1