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BDBM758229

E3L040278
Internal ID: BDB040278
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040278/BDB040278.sdf
Basic Properties
Compound ID
E3L040278
Internal ID
BDB040278
Molecular formula
C32H39F3N6O
Molecular weight
580.699000
Exact mass
580.313745
XLogP
5.4307
TPSA
57.5000
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
LGWCQIRFQKSAMA-MUUNZHRXSA-N
SMILES
CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CCC3)c1)C2=O
Aliases
BDBM758229 (preferred) (S)-6-((2-isopropyl-4-methylpiperazin-1-yl)methyl)-2-(3-(1-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)cyclobutyl)phenyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758229 (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:BDBM758229 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758229 Open - 10.7270/Q22N572G
PubChem CID167404266 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CCC3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040278/BDB040278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040278/BDB040278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040278/BDB040278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040278/BDB040278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040278/BDB040278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758229 IC50 12 nM High DOI: 10.7270/Q22N572G 1