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BDBM50642857

E3L064955
Internal ID: BDB064955
Activity data available Local docking-ready structure
Dock with P22681 Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064955/BDB064955.sdf
Basic Properties
Compound ID
E3L064955
Internal ID
BDB064955
Molecular formula
C23H22F3N5O
Molecular weight
441.457000
Exact mass
441.177645
XLogP
4.4632
TPSA
76.5000
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 40.00000000 nM
2 activity record(s) imported
InChIKey
ITEFJYULOGGVFG-AYSMAOOMSA-N
SMILES
C[C@@H](C#N)n1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O
Aliases
BDBM50642857 (preferred) BDBM50642857 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P22681 CBL;CBL2;RNF55
E3 ubiquitin-protein ligase CBL		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50642857 medium
; target=E3 ubiquitin-protein ligase CBL
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50642857 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642857 Open - 10.7270/Q2GM8CXV PMID: 38227216
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](C#N)n1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064955/BDB064955.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064955/BDB064955.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064955/BDB064955.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064955/BDB064955.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064955/BDB064955.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL
P22681
E3 ligase component 		BindingDB:BDBM50642857 IC50 50 nM High DOI: 10.7270/Q2GM8CXV
PMID: 38227216 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642857 IC50 40 nM High DOI: 10.7270/Q2GM8CXV
PMID: 38227216 		1