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BDBM710973

E3L035680
Internal ID: BDB035680
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035680/BDB035680.sdf
Basic Properties
Compound ID
E3L035680
Internal ID
BDB035680
Molecular formula
C27H28F3N5O2S
Molecular weight
543.615000
Exact mass
543.191581
XLogP
4.0749
TPSA
86.1100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
Kd unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
JRSWBWSVEXDHPO-UHFFFAOYSA-N
SMILES
Cn1cnnc1C1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)C[S+]([O-])C1
Aliases
BDBM710973 (preferred) 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)-1-oxothietan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM710973 (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:BDBM710973 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 BDBM710973 Open - 10.7270/Q2G44VSH
PubChem CID168262836 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)C[S+]([O-])C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035680/BDB035680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035680/BDB035680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035680/BDB035680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035680/BDB035680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035680/BDB035680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710973 Kd 15 nM High DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710973 IC50 29 nM High DOI: 10.7270/Q2G44VSH 1