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BDBM711024

E3L035729
Internal ID: BDB035729
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035729/BDB035729.sdf
Basic Properties
Compound ID
E3L035729
Internal ID
BDB035729
Molecular formula
C31H34F3N5O2
Molecular weight
565.640000
Exact mass
565.266460
XLogP
5.7736
TPSA
80.1200
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
Kd unknown 2.60000000 nM
2 activity record(s) imported
InChIKey
JJMCEWIEMJDKKW-HAPLJMJGSA-N
SMILES
CC(=O)C1CC([C@@H](c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)c2nncn2C)C1
Aliases
BDBM711024 (preferred) 2-(3-((S)-((1r,3S)-3-acetylcyclobutyl)(4-methyl-4H-1,2,4-triazol-3-yl)methyl)phenyl)-6-(((1-methylcyclobutyl)amino)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM711024 (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:BDBM711024 medium
; target=E3 ubiquitin-protein ligase CBL-B; Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM711024 Open - 10.7270/Q2G44VSH
PubChem CID168262774 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)C1CC([C@@H](c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035729/BDB035729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035729/BDB035729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035729/BDB035729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035729/BDB035729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035729/BDB035729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711024 Kd 2.6 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711024 IC50 19 nM High DOI: 10.7270/Q2G44VSH 1