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BDBM758189

E3L040239
Internal ID: BDB040239
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040239/BDB040239.sdf
Basic Properties
Compound ID
E3L040239
Internal ID
BDB040239
Molecular formula
C28H30F5N5O
Molecular weight
547.572000
Exact mass
547.237052
XLogP
5.7920
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 62.00000000 nM
1 activity record(s) imported
InChIKey
NELZGBARKDZFPZ-QGZVFWFLSA-N
SMILES
CC[C@@H](C)NCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CC(F)(F)C3)c1)C2=O
Aliases
BDBM758189 (preferred) (R)-6-((sec-butylamino)methyl)-2-(3-(3,3-difluoro-1-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)cyclobutyl)phenyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758189 (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:BDBM758189 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758189 Open - 10.7270/Q22N572G
PubChem CID164869049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)NCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CC(F)(F)C3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040239/BDB040239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040239/BDB040239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040239/BDB040239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040239/BDB040239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040239/BDB040239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758189 IC50 62 nM High DOI: 10.7270/Q22N572G 1