< Back to small molecule database

BDBM758013

E3L040066
Internal ID: BDB040066
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040066/BDB040066.sdf
Basic Properties
Compound ID
E3L040066
Internal ID
BDB040066
Molecular formula
C24H23F4N5O2
Molecular weight
489.473000
Exact mass
489.178788
XLogP
3.9928
TPSA
86.2700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
NHQLEHSXIHNSGL-XCLFUZPHSA-N
SMILES
C[C@@H](N)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O
Aliases
BDBM758013 (preferred) 6-((R)-1-aminoethyl)-2-(3-(3-((R)-fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758013 (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:BDBM758013 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758013 Open - 10.7270/Q22N572G
PubChem CID167404421 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](N)c1cc2c(c(C(F)(F)F)c1)CN(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/BDB040066/BDB040066.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040066/BDB040066.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040066/BDB040066.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040066/BDB040066.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040066/BDB040066.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758013 IC50 35 nM High DOI: 10.7270/Q22N572G 1