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BDBM723394

E3L035996
Internal ID: BDB035996
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035996/BDB035996.sdf
Basic Properties
Compound ID
E3L035996
Internal ID
BDB035996
Molecular formula
C22H19F3N4O2
Molecular weight
428.414000
Exact mass
428.146011
XLogP
3.7726
TPSA
60.2500
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
QPVGOVONYPBWBY-UHFFFAOYSA-N
SMILES
Cn1cnnc1C(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C1COC1
Aliases
BDBM723394 (preferred) 2-[3-[(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM723394 (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:BDBM723394 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM723394 Open - 10.7270/Q2251PQ1
PubChem CID155435230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C1COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035996/BDB035996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035996/BDB035996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035996/BDB035996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035996/BDB035996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035996/BDB035996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM723394 IC50 65 nM High DOI: 10.7270/Q2251PQ1 1