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BDBM710776

E3L035485
Internal ID: BDB035485
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035485/BDB035485.sdf
Basic Properties
Compound ID
E3L035485
Internal ID
BDB035485
Molecular formula
C30H34F3N5O2
Molecular weight
553.629000
Exact mass
553.266460
XLogP
5.5834
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
Kd unknown 1.90000000 nM
2 activity record(s) imported
InChIKey
GGWDCRXLUJHJBX-YDJYNLAZSA-N
SMILES
COC1CC([C@@H](c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)c2nncn2C)C1
Aliases
BDBM710776 (preferred) 2-(3-((S)-((1r,3S)-3-methoxycyclobutyl)(4-methyl-4H-1,2,4-triazol-3-yl)methyl)phenyl)-6-(((1-methylcyclobutyl)amino)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM710776 (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:BDBM710776 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 BDBM710776 Open - 10.7270/Q2G44VSH
PubChem CID168262992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CC([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/BDB035485/BDB035485.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035485/BDB035485.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035485/BDB035485.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035485/BDB035485.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035485/BDB035485.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710776 Kd 1.9 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710776 IC50 9.8 nM Very high DOI: 10.7270/Q2G44VSH 1