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BDBM711054

E3L035759
Internal ID: BDB035759
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035759/BDB035759.sdf
Basic Properties
Compound ID
E3L035759
Internal ID
BDB035759
Molecular formula
C29H33F2N5O2
Molecular weight
521.612000
Exact mass
521.260232
XLogP
5.2846
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 6
Activity summary
Kd unknown 0.30000000 nM
2 activity record(s) imported
InChIKey
ZEYDBVDHJVJKOI-GKVSMKOHSA-N
SMILES
C[C@H](NC1(C)CCC1)c1cc2c(c(C(F)F)c1)CN(c1cccc([C@H](c3nncn3C)C3COC3)c1)C2=O
Aliases
BDBM711054 (preferred) 4-(difluoromethyl)-2-(3-((R)-(4-methyl-4H-1,2,4-triazol-3-yl)(oxetan-3-yl)methyl)phenyl)-6-((S)-1-((1-methylcyclobutyl)amino)ethyl)isoindolin-1-one (source_name) BDBM711054 (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:BDBM711054 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 BDBM711054 Open - 10.7270/Q2G44VSH
PubChem CID168262629 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC1(C)CCC1)c1cc2c(c(C(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/BDB035759/BDB035759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035759/BDB035759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035759/BDB035759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035759/BDB035759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035759/BDB035759.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711054 Kd 0.3 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711054 IC50 4.5 nM Very high DOI: 10.7270/Q2G44VSH 1