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BDBM758310

E3L040356
Internal ID: BDB040356
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040356/BDB040356.sdf
Basic Properties
Compound ID
E3L040356
Internal ID
BDB040356
Molecular formula
C23H22F3N7O3
Molecular weight
501.469000
Exact mass
501.173622
XLogP
1.7972
TPSA
128.2600
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 8600.00000000 nM
1 activity record(s) imported
InChIKey
SVJKNJFGHUEVRY-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cc(NCC(N)=O)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM758310 (preferred) 2-((4-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)-6-(1-oxo-4-(trifluoromethyl)isoindolin-2-yl)pyridin-2-yl)amino)acetamide (source_name) BDBM758310 (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:BDBM758310 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758310 Open - 10.7270/Q22N572G
PubChem CID164869182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cc(NCC(N)=O)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040356/BDB040356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040356/BDB040356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040356/BDB040356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040356/BDB040356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040356/BDB040356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758310 IC50 8600 nM Low DOI: 10.7270/Q22N572G 1