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BDBM758281

E3L040330
Internal ID: BDB040330
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040330/BDB040330.sdf
Basic Properties
Compound ID
E3L040330
Internal ID
BDB040330
Molecular formula
C32H39F3N6O
Molecular weight
580.699000
Exact mass
580.313745
XLogP
6.5112
TPSA
75.0800
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 8.30000000 nM
1 activity record(s) imported
InChIKey
HOPUCDQNSFYVBO-UHFFFAOYSA-N
SMILES
CC(C)Nc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc(C2(Cc3nncn3C)CCC2)c1
Aliases
BDBM758281 (preferred) 2-(3-(isopropylamino)-5-(1-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)cyclobutyl)phenyl)-6-(((1-methylcyclobutyl)amino)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758281 (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:BDBM758281 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758281 Open - 10.7270/Q22N572G
PubChem CID164869302 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Nc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc(C2(Cc3nncn3C)CCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040330/BDB040330.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040330/BDB040330.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040330/BDB040330.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040330/BDB040330.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040330/BDB040330.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758281 IC50 8.3 nM Very high DOI: 10.7270/Q22N572G 1