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BDBM758307

E3L040353
Internal ID: BDB040353
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040353/BDB040353.sdf
Basic Properties
Compound ID
E3L040353
Internal ID
BDB040353
Molecular formula
C24H22F6N6O2
Molecular weight
540.468000
Exact mass
540.170843
XLogP
4.2643
TPSA
85.1700
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
KTDGGJDGZUGVNE-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cc(NCCC(F)(F)F)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM758307 (preferred) 2-(4-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)-6-((3,3,3-trifluoropropyl)amino)pyridin-2-yl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758307 (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:BDBM758307 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758307 Open - 10.7270/Q22N572G
PubChem CID164869003 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cc(NCCC(F)(F)F)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040353/BDB040353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040353/BDB040353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040353/BDB040353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040353/BDB040353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040353/BDB040353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758307 IC50 1900 nM Low DOI: 10.7270/Q22N572G 1