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BDBM585822

E3L029322
Internal ID: BDB029322
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB029322/BDB029322.sdf
Basic Properties
Compound ID
E3L029322
Internal ID
BDB029322
Molecular formula
C32H33F3N6O2
Molecular weight
590.650000
Exact mass
590.261709
XLogP
5.1617
TPSA
87.2800
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 3.50000000 nM
1 activity record(s) imported
InChIKey
BHSDJLSLMOVJDI-ZUSACQKZSA-N
SMILES
Cn1cnnc1C[C@]1(c2cccc(N3Cc4c(cc(CN5CCC6CCC(C5)O6)cc4C(F)(F)F)C3=O)c2)C[C@H](C#N)C1
Aliases
BDBM585822 (preferred) BDBM585822 (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:BDBM585822 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM585822 Open - 10.7270/Q2280CGT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C[C@]1(c2cccc(N3Cc4c(cc(CN5CCC6CCC(C5)O6)cc4C(F)(F)F)C3=O)c2)C[C@H](C#N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029322/BDB029322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029322/BDB029322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029322/BDB029322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029322/BDB029322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029322/BDB029322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585822 IC50 3.5 nM Very high DOI: 10.7270/Q2280CGT 1