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BDBM775020

E3L041593
Internal ID: BDB041593
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041593/BDB041593.sdf
Basic Properties
Compound ID
E3L041593
Internal ID
BDB041593
Molecular formula
C25H22F3N7O3
Molecular weight
525.491000
Exact mass
525.173622
XLogP
3.0381
TPSA
126.0300
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
RNRPZYXPQLLWAX-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cc(NCCC#N)nc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM775020 (preferred) 3-[[6-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile (source_name) BDBM775020 (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:BDBM775020 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775020 Open - 10.7270/Q26D5ZSD
PubChem CID169179557 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cc(NCCC#N)nc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041593/BDB041593.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041593/BDB041593.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041593/BDB041593.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041593/BDB041593.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041593/BDB041593.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM775020 IC50 60 nM High DOI: 10.7270/Q26D5ZSD 1