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BDBM710955

E3L035662
Internal ID: BDB035662
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035662/BDB035662.sdf
Basic Properties
Compound ID
E3L035662
Internal ID
BDB035662
Molecular formula
C30H34F3N5O2
Molecular weight
553.629000
Exact mass
553.266460
XLogP
5.7559
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
Kd unknown 0.20000000 nM
2 activity record(s) imported
InChIKey
KHUHMPCMKSWRNR-UIOOFZCWSA-N
SMILES
CC[C@H](NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](c3nncn3C)C3COC3)c1)C2=O
Aliases
BDBM710955 (preferred) 2-(3-((R)-(4-methyl-4H-1,2,4-triazol-3-yl)(oxetan-3-yl)methyl)phenyl)-6-((S)-1-((1-methylcyclobutyl)amino)propyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM710955 (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:BDBM710955 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 BDBM710955 Open - 10.7270/Q2G44VSH
PubChem CID168262859 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](c3nncn3C)C3COC3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035662/BDB035662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035662/BDB035662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035662/BDB035662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035662/BDB035662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035662/BDB035662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710955 Kd 0.2 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710955 IC50 6.4 nM Very high DOI: 10.7270/Q2G44VSH 1