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BDBM758182

E3L040232
Internal ID: BDB040232
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040232/BDB040232.sdf
Basic Properties
Compound ID
E3L040232
Internal ID
BDB040232
Molecular formula
C29H32F5N5O
Molecular weight
561.599000
Exact mass
561.252702
XLogP
6.0396
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
YVHBAYPZDDLVMW-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CNCC(C)(C)C)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1
Aliases
BDBM758182 (preferred) 2-(3-(3,3-difluoro-1-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)cyclobutyl)phenyl)-6-((neopentylamino)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758182 (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:BDBM758182 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758182 Open - 10.7270/Q22N572G
PubChem CID164869242 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CNCC(C)(C)C)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040232/BDB040232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040232/BDB040232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040232/BDB040232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040232/BDB040232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040232/BDB040232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758182 IC50 13 nM High DOI: 10.7270/Q22N572G 1