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BDBM747483

E3L038475
Internal ID: BDB038475
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038475/BDB038475.sdf
Basic Properties
Compound ID
E3L038475
Internal ID
BDB038475
Molecular formula
C24H16F4N4O
Molecular weight
452.411000
Exact mass
452.126024
XLogP
5.4674
TPSA
51.0200
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
CTIPXLSKOBMJCN-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1cc(F)ccc1-c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
Aliases
BDBM747483 (preferred) 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747483 (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:BDBM747483 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747483 Open - 10.7270/Q279498Q
PubChem CID165411011 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1cc(F)ccc1-c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038475/BDB038475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038475/BDB038475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038475/BDB038475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038475/BDB038475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038475/BDB038475.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747483 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1