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BDBM758246

E3L040295
Internal ID: BDB040295
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040295/BDB040295.sdf
Basic Properties
Compound ID
E3L040295
Internal ID
BDB040295
Molecular formula
C30H33F5N6O
Molecular weight
588.625000
Exact mass
588.263601
XLogP
5.0877
TPSA
66.2900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
RMKRTIUTTBLFOB-NRFANRHFSA-N
SMILES
CC[C@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(F)(F)C4)c2)C3=O)CCN1
Aliases
BDBM758246 (preferred) (S)-2-(3-(3,3-difluoro-1-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)cyclobutyl)phenyl)-6-((3-ethylpiperazin-1-yl)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758246 (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:BDBM758246 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758246 Open - 10.7270/Q22N572G
PubChem CID167404211 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(F)(F)C4)c2)C3=O)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040295/BDB040295.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040295/BDB040295.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040295/BDB040295.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040295/BDB040295.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040295/BDB040295.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758246 IC50 21 nM High DOI: 10.7270/Q22N572G 1