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BDBM695978

E3L034593
Internal ID: BDB034593
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB034593/BDB034593.sdf
Basic Properties
Compound ID
E3L034593
Internal ID
BDB034593
Molecular formula
C25H25F5N6O2
Molecular weight
536.505000
Exact mass
536.195915
XLogP
4.0038
TPSA
85.1700
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
OQIVFGAQYIHNGG-FQEVSTJZSA-N
SMILES
Cn1cnnc1[C@H](F)C1(c2cccc(NC(=O)c3cc(CN4CC(C)(F)C4)cc(C(F)(F)F)n3)c2)COC1
Aliases
BDBM695978 (preferred) (R)-N-(3-(3-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-4-((3-fluoro-3-methylazetidin-1-yl)methyl)-6-(trifluoromethyl)picolinamide (source_name) BDBM695978 (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:BDBM695978 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM695978 Open - 10.7270/Q2377F6P
PubChem CID164869458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@H](F)C1(c2cccc(NC(=O)c3cc(CN4CC(C)(F)C4)cc(C(F)(F)F)n3)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034593/BDB034593.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034593/BDB034593.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034593/BDB034593.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034593/BDB034593.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034593/BDB034593.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM695978 IC50 130 nM Moderate DOI: 10.7270/Q2377F6P 1