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BDBM758030

E3L040083
Internal ID: BDB040083
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040083/BDB040083.sdf
Basic Properties
Compound ID
E3L040083
Internal ID
BDB040083
Molecular formula
C22H21FN4O2
Molecular weight
392.434000
Exact mass
392.164854
XLogP
3.2627
TPSA
60.2500
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
XUWWIZQDSSQBRW-IBGZPJMESA-N
SMILES
Cc1cccc2c1CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O
Aliases
BDBM758030 (preferred) (R)-2-(3-(3-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-4-methylisoindolin-1-one (source_name) BDBM758030 (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:BDBM758030 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758030 Open - 10.7270/Q22N572G
PubChem CID167404243 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c1CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040083/BDB040083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040083/BDB040083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040083/BDB040083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040083/BDB040083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040083/BDB040083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758030 IC50 1400 nM Low DOI: 10.7270/Q22N572G 1