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BDBM775022

E3L041595
Internal ID: BDB041595
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041595/BDB041595.sdf
Basic Properties
Compound ID
E3L041595
Internal ID
BDB041595
Molecular formula
C31H33F3N8O3
Molecular weight
622.652000
Exact mass
622.262772
XLogP
3.1823
TPSA
132.4300
HBA / HBD
9 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 7
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
CWVJQSHYQPVQJK-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cc(NCCC#N)nc(N3Cc4c(cc(CN5CC6(CCC6O)C5)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM775022 (preferred) BDBM775022 (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:BDBM775022 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775022 Open - 10.7270/Q26D5ZSD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cc(NCCC#N)nc(N3Cc4c(cc(CN5CC6(CCC6O)C5)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041595/BDB041595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041595/BDB041595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041595/BDB041595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041595/BDB041595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041595/BDB041595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM775022 IC50 12 nM High DOI: 10.7270/Q26D5ZSD 1