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BDBM710887

E3L035595
Internal ID: BDB035595
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035595/BDB035595.sdf
Basic Properties
Compound ID
E3L035595
Internal ID
BDB035595
Molecular formula
C29H32F3N5O2
Molecular weight
539.602000
Exact mass
539.250810
XLogP
5.1949
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
DSDJIRIDXIBOFP-JOCHJYFZSA-N
SMILES
Cn1cnnc1[C@H](CC1COC1)c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1
Aliases
BDBM710887 (preferred) (R)-2-(3-(1-(4-methyl-4H-1,2,4-triazol-3-yl)-2-(oxetan-3-yl)ethyl)phenyl)-6-(((1-methylcyclobutyl)amino)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM710887 (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:BDBM710887 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710887 Open - 10.7270/Q2G44VSH
PubChem CID168262575 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@H](CC1COC1)c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035595/BDB035595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035595/BDB035595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035595/BDB035595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035595/BDB035595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035595/BDB035595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710887 IC50 49 nM High DOI: 10.7270/Q2G44VSH 1