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BDBM711027

E3L035732
Internal ID: BDB035732
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035732/BDB035732.sdf
Basic Properties
Compound ID
E3L035732
Internal ID
BDB035732
Molecular formula
C28H30F3N5O2
Molecular weight
525.575000
Exact mass
525.235160
XLogP
4.5818
TPSA
63.4900
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
Kd unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
XZNZEFPMAMWWAG-VWLOTQADSA-N
SMILES
CCCN1CC(c2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@H](c4nncn4C)C4COC4)c2)C3=O)C1
Aliases
BDBM711027 (preferred) (R)-2-(3-((4-methyl-4H-1,2,4-triazol-3-yl)(oxetan-3-yl)methyl)phenyl)-6-(1-propylazetidin-3-yl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM711027 (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:BDBM711027 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 BDBM711027 Open - 10.7270/Q2G44VSH
PubChem CID168262445 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CC(c2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@H](c4nncn4C)C4COC4)c2)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035732/BDB035732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035732/BDB035732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035732/BDB035732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035732/BDB035732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035732/BDB035732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711027 Kd 110 nM Moderate DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711027 IC50 110 nM Moderate DOI: 10.7270/Q2G44VSH 1