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BDBM747507

E3L038499
Internal ID: BDB038499
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038499/BDB038499.sdf
Basic Properties
Compound ID
E3L038499
Internal ID
BDB038499
Molecular formula
C23H14F3N3O2
Molecular weight
421.378000
Exact mass
421.103811
XLogP
5.5828
TPSA
59.2300
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
MORWDSUSVQSLPL-UHFFFAOYSA-N
SMILES
O=C1c2cccc(C(F)(F)F)c2CN1c1cccc(-c2ccccc2-c2nnco2)c1
Aliases
BDBM747507 (preferred) 2-[3-[2-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747507 (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:BDBM747507 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747507 Open - 10.7270/Q279498Q
PubChem CID165410660 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2cccc(C(F)(F)F)c2CN1c1cccc(-c2ccccc2-c2nnco2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038499/BDB038499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038499/BDB038499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038499/BDB038499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038499/BDB038499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038499/BDB038499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747507 IC50 30000 nM Low DOI: 10.7270/Q279498Q 1