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BDBM747363

E3L038355
Internal ID: BDB038355
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038355/BDB038355.sdf
Basic Properties
Compound ID
E3L038355
Internal ID
BDB038355
Molecular formula
C22H17F3N6O
Molecular weight
438.413000
Exact mass
438.141594
XLogP
4.0618
TPSA
68.8400
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
QSMPGYUJVROHIM-UHFFFAOYSA-N
SMILES
Cn1cc(-c2nncn2C)c(-c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)n1
Aliases
BDBM747363 (preferred) 2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747363 (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:BDBM747363 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747363 Open - 10.7270/Q279498Q
PubChem CID167421006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2nncn2C)c(-c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038355/BDB038355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038355/BDB038355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038355/BDB038355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038355/BDB038355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038355/BDB038355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747363 IC50 30000 nM Low DOI: 10.7270/Q279498Q 1