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BDBM711077

E3L035782
Internal ID: BDB035782
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035782/BDB035782.sdf
Basic Properties
Compound ID
E3L035782
Internal ID
BDB035782
Molecular formula
C27H28F3N5O2
Molecular weight
511.548000
Exact mass
511.219510
XLogP
4.7253
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 570.00000000 nM
2 activity record(s) imported
InChIKey
QQUVFOWMNHSIRI-DEOSSOPVSA-N
SMILES
CC1(NCc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@@H](C4COC4)n4ccnn4)c2)C3=O)CCC1
Aliases
BDBM711077 (preferred) (R)-6-(((1-methylcyclobutyl)amino)methyl)-2-(3-(oxetan-3-yl(1H-1,2,3-triazol-1-yl)methyl)phenyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM711077 (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:BDBM711077 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 BDBM711077 Open - 10.7270/Q2G44VSH
PubChem CID168835379 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(NCc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@@H](C4COC4)n4ccnn4)c2)C3=O)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035782/BDB035782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035782/BDB035782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035782/BDB035782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035782/BDB035782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035782/BDB035782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711077 Kd 600 nM Moderate DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711077 IC50 570 nM Moderate DOI: 10.7270/Q2G44VSH 1