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BDBM710755

E3L035464
Internal ID: BDB035464
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035464/BDB035464.sdf
Basic Properties
Compound ID
E3L035464
Internal ID
BDB035464
Molecular formula
C28H31F3N6O3S
Molecular weight
588.656000
Exact mass
588.213045
XLogP
3.5878
TPSA
100.4300
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
Kd unknown 2700.00000000 nM
2 activity record(s) imported
InChIKey
FOFVBXPOYPQUMO-UHFFFAOYSA-N
SMILES
Cn1cnnc1C1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CN(S(C)(=O)=O)C1
Aliases
BDBM710755 (preferred) 2-(3-(3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(methylsulfonyl)azetidin-3-yl)phenyl)-6-(((1-methylcyclobutyl)amino)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM710755 (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:BDBM710755 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 BDBM710755 Open - 10.7270/Q2G44VSH
PubChem CID168262481 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)CN(S(C)(=O)=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035464/BDB035464.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035464/BDB035464.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035464/BDB035464.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035464/BDB035464.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035464/BDB035464.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710755 Kd 2700 nM Low DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710755 IC50 3500 nM Low DOI: 10.7270/Q2G44VSH 1