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BDBM758027

E3L040080
Internal ID: BDB040080
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040080/BDB040080.sdf
Basic Properties
Compound ID
E3L040080
Internal ID
BDB040080
Molecular formula
C21H18FIN4O2
Molecular weight
504.303000
Exact mass
504.045852
XLogP
3.5589
TPSA
60.2500
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 290.00000000 nM
1 activity record(s) imported
InChIKey
APHOQORVEGYGAK-SFHVURJKSA-N
SMILES
Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(I)cccc4C3=O)c2)COC1
Aliases
BDBM758027 (preferred) (R)-2-(3-(3-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-4-iodoisoindolin-1-one (source_name) BDBM758027 (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:BDBM758027 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758027 Open - 10.7270/Q22N572G
PubChem CID167404232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(I)cccc4C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040080/BDB040080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040080/BDB040080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040080/BDB040080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040080/BDB040080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040080/BDB040080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758027 IC50 290 nM Moderate DOI: 10.7270/Q22N572G 1