< Back to small molecule database

BDBM758096

E3L040147
Internal ID: BDB040147
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040147/BDB040147.sdf
Basic Properties
Compound ID
E3L040147
Internal ID
BDB040147
Molecular formula
C28H32F3N7O2
Molecular weight
555.605000
Exact mass
555.256958
XLogP
3.9739
TPSA
97.2000
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
APWXASWBJOMIAT-UHFFFAOYSA-N
SMILES
CNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3(Cc4nncn4C)COC3)cc(NC3CCCC3)n1)C2=O
Aliases
BDBM758096 (preferred) 2-(6-(cyclopentylamino)-4-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)pyridin-2-yl)-6-((methylamino)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758096 (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:BDBM758096 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758096 Open - 10.7270/Q22N572G
PubChem CID164869109 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3(Cc4nncn4C)COC3)cc(NC3CCCC3)n1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040147/BDB040147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040147/BDB040147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040147/BDB040147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040147/BDB040147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040147/BDB040147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758096 IC50 230 nM Moderate DOI: 10.7270/Q22N572G 1