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BDBM695958

E3L034574
Internal ID: BDB034574
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB034574/BDB034574.sdf
Basic Properties
Compound ID
E3L034574
Internal ID
BDB034574
Molecular formula
C21H19F4N5O
Molecular weight
433.409000
Exact mass
433.152573
XLogP
4.0936
TPSA
72.7000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 280.00000000 nM
1 activity record(s) imported
InChIKey
JNZIRECLXABJAK-LDTOLXSISA-N
SMILES
Cn1cnnc1C[C@]1(c2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)C[C@@H](F)C1
Aliases
BDBM695958 (preferred) BDBM695958 (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:BDBM695958 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM695958 Open - 10.7270/Q2377F6P
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C[C@]1(c2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)C[C@@H](F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034574/BDB034574.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034574/BDB034574.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034574/BDB034574.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034574/BDB034574.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034574/BDB034574.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM695958 IC50 280 nM Moderate DOI: 10.7270/Q2377F6P 1