< Back to small molecule database

BDBM747336

E3L038328
Internal ID: BDB038328
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038328/BDB038328.sdf
Basic Properties
Compound ID
E3L038328
Internal ID
BDB038328
Molecular formula
C25H17F3N2O2
Molecular weight
434.417000
Exact mass
434.124212
XLogP
6.4962
TPSA
46.3400
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
FYTLIMXGCYZAQX-UHFFFAOYSA-N
SMILES
Cc1conc1-c1ccccc1-c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
Aliases
BDBM747336 (preferred) 2-[3-[2-(4-methyl-1,2-oxazol-3-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747336 (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:BDBM747336 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747336 Open - 10.7270/Q279498Q
PubChem CID165411320 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1conc1-c1ccccc1-c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038328/BDB038328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038328/BDB038328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038328/BDB038328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038328/BDB038328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038328/BDB038328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747336 IC50 5500 nM Low DOI: 10.7270/Q279498Q 1