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BDBM695936

E3L034566
Internal ID: BDB034566
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB034566/BDB034566.sdf
Basic Properties
Compound ID
E3L034566
Internal ID
BDB034566
Molecular formula
C28H31F3N6O2
Molecular weight
540.590000
Exact mass
540.246059
XLogP
4.5388
TPSA
85.1700
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
RINIWNJYMFMKFF-SFHVURJKSA-N
SMILES
C[C@@H](c1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C(F)(F)F)c1)N1CCC2(CC2)C1
Aliases
BDBM695936 (preferred) (S)-4-(1-(5-azaspiro[2.4]heptan-5-yl)ethyl)-N-(3-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-6-(trifluoromethyl)picolinamide (source_name) BDBM695936 (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:BDBM695936 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM695936 Open - 10.7270/Q2377F6P
PubChem CID164869437 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](c1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C(F)(F)F)c1)N1CCC2(CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034566/BDB034566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034566/BDB034566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034566/BDB034566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034566/BDB034566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034566/BDB034566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM695936 IC50 25 nM High DOI: 10.7270/Q2377F6P 1