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BDBM758277

E3L040326
Internal ID: BDB040326
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040326/BDB040326.sdf
Basic Properties
Compound ID
E3L040326
Internal ID
BDB040326
Molecular formula
C29H35F3N6O
Molecular weight
540.634000
Exact mass
540.282444
XLogP
5.5901
TPSA
75.0800
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
WUJKXHCCHHGERI-UHFFFAOYSA-N
SMILES
CCCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(NCC)cc(C3(Cc4nncn4C)CCC3)c1)C2=O
Aliases
BDBM758277 (preferred) 2-(3-(ethylamino)-5-(1-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)cyclobutyl)phenyl)-6-((propylamino)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758277 (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:BDBM758277 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758277 Open - 10.7270/Q22N572G
PubChem CID164869386 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(NCC)cc(C3(Cc4nncn4C)CCC3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040326/BDB040326.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040326/BDB040326.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040326/BDB040326.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040326/BDB040326.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040326/BDB040326.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758277 IC50 23 nM High DOI: 10.7270/Q22N572G 1